For BMRB entry 18431: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.704 -2.359 RESID 9 (A): HA 4.549 4.549 4.648 -0.099 RESID 9 (A): CA 50.151 50.151 51.300 -1.149 RESID 9 (A): CB 18.185 18.185 18.806 -0.621 RESID 9 (A): H 7.992 7.992 8.181 -0.189 RESID 10 (P): HA 4.299 4.299 4.468 -0.169 RESID 10 (P): CA 62.937 62.937 62.194 0.743 RESID 10 (P): CB 31.902 31.902 32.403 -0.501 RESID 11 (N): N 117.877 117.877 117.854 0.023 RESID 11 (N): HA 4.646 4.646 4.674 -0.028 RESID 11 (N): CA 53.077 53.077 53.096 -0.019 RESID 11 (N): CB 38.590 38.590 37.584 1.006 RESID 11 (N): H 8.467 8.467 8.512 -0.045 RESID 12 (L): N 122.874 122.874 122.566 0.308 RESID 12 (L): HA 4.290 4.290 4.542 -0.252 RESID 12 (L): CA 55.170 55.170 54.118 1.052 RESID 12 (L): CB 42.131 42.131 42.944 -0.813 RESID 12 (L): H 8.196 8.196 7.690 0.506 RESID 13 (A): N 123.854 123.854 127.355 -3.501 RESID 13 (A): HA 4.243 4.243 4.275 -0.032 RESID 13 (A): CA 52.672 52.672 52.354 0.318 RESID 13 (A): CB 18.923 18.923 19.316 -0.393 RESID 13 (A): H 8.214 8.214 8.296 -0.082 RESID 14 (G): N 107.993 107.993 104.790 3.203 RESID 14 (G): CA 44.989 44.989 44.487 0.502 RESID 14 (G): H 8.246 8.246 8.391 -0.145 RESID 15 (A): N 123.594 123.594 120.481 3.113 RESID 15 (A): HA 4.330 4.330 4.033 0.297 RESID 15 (A): CA 52.147 52.147 52.547 -0.400 RESID 15 (A): CB 18.941 18.941 17.352 1.589 RESID 15 (A): H 8.017 8.017 7.993 0.024 RESID 16 (V): N 119.010 119.010 113.721 5.289 RESID 16 (V): HA 4.036 4.036 3.890 0.146 RESID 16 (V): CA 62.127 62.127 64.727 -2.600 RESID 16 (V): CB 32.727 32.727 31.823 0.904 RESID 16 (V): H 8.060 8.060 7.999 0.061 RESID 17 (E): N 124.211 124.211 118.379 5.832 RESID 17 (E): HA 4.429 4.429 4.544 -0.115 RESID 17 (E): CA 57.429 57.429 56.079 1.350 RESID 17 (E): CB 29.421 29.421 30.276 -0.855 RESID 17 (E): H 8.436 8.436 8.230 0.206 RESID 18 (F): HA 4.291 4.291 4.340 -0.049 RESID 18 (F): CA 60.955 60.955 60.568 0.388 RESID 18 (F): CB 38.464 38.464 39.539 -1.075 RESID 19 (S): N 112.147 112.147 114.479 -2.332 RESID 19 (S): HA 3.659 3.659 3.803 -0.144 RESID 19 (S): CA 61.576 61.576 61.498 0.078 RESID 19 (S): CB 61.649 61.649 62.889 -1.240 RESID 19 (S): H 8.871 8.871 8.569 0.302 RESID 20 (D): N 120.916 120.916 120.898 0.018 RESID 20 (D): HA 4.492 4.492 4.522 -0.030 RESID 20 (D): CA 56.696 56.696 56.901 -0.205 RESID 20 (D): CB 40.543 40.543 40.537 0.006 RESID 20 (D): H 7.019 7.019 7.360 -0.341 RESID 21 (V): HA 3.224 3.224 3.564 -0.340 RESID 21 (V): CA 66.801 66.801 66.363 0.438 RESID 21 (V): CB 31.741 31.741 31.623 0.118 RESID 22 (K): HA 3.435 3.435 3.925 -0.490 RESID 22 (K): CA 60.282 60.282 59.922 0.360 RESID 22 (K): CB 31.283 31.283 31.109 0.174 RESID 23 (T): N 116.224 116.224 116.067 0.157 RESID 23 (T): HA 3.796 3.796 4.130 -0.334 RESID 23 (T): CA 66.591 66.591 66.264 0.327 RESID 23 (T): CB 68.361 68.361 68.665 -0.303 RESID 23 (T): H 7.391 7.391 7.472 -0.081 RESID 24 (L): HA 4.022 4.022 4.209 -0.187 RESID 24 (L): CA 57.911 57.911 57.610 0.301 RESID 24 (L): CB 42.110 42.110 41.246 0.864 RESID 24 (L): H 7.699 7.699 7.219 0.480 RESID 25 (L): N 118.389 118.389 120.496 -2.107 RESID 25 (L): HA 4.135 4.135 4.214 -0.079 RESID 25 (L): CA 57.864 57.864 58.018 -0.154 RESID 25 (L): CB 42.653 42.653 42.037 0.616 RESID 25 (L): H 8.331 8.331 8.252 0.079 RESID 26 (K): N 118.433 118.433 119.377 -0.944 RESID 26 (K): HA 3.833 3.833 3.803 0.030 RESID 26 (K): CA 60.095 60.095 59.535 0.560 RESID 26 (K): CB 31.623 31.623 32.019 -0.396 RESID 26 (K): H 8.464 8.464 8.277 0.187 RESID 27 (E): N 120.838 120.838 120.067 0.771 RESID 27 (E): HA 3.945 3.945 4.200 -0.255 RESID 27 (E): CA 59.509 59.509 59.056 0.453 RESID 27 (E): CB 29.199 29.199 29.396 -0.197 RESID 27 (E): H 8.246 8.246 7.861 0.385 RESID 28 (W): N 122.200 122.200 121.122 1.078 RESID 28 (W): HA 4.597 4.597 4.629 -0.032 RESID 28 (W): CA 59.443 59.443 60.266 -0.823 RESID 28 (W): CB 29.083 29.083 29.401 -0.318 RESID 28 (W): H 8.143 8.143 7.645 0.498 RESID 29 (I): N 114.954 114.954 116.962 -2.008 RESID 29 (I): HA 2.742 2.742 3.358 -0.616 RESID 29 (I): CA 62.759 62.759 62.716 0.043 RESID 29 (I): CB 37.992 37.992 37.961 0.031 RESID 29 (I): H 7.999 7.999 7.472 0.527 RESID 30 (T): N 106.869 106.869 114.012 -7.143 RESID 30 (T): HA 4.117 4.117 4.213 -0.096 RESID 30 (T): CA 63.447 63.447 64.286 -0.839 RESID 30 (T): CB 70.045 70.045 69.167 0.878 RESID 30 (T): H 7.622 7.622 7.831 -0.209 RESID 31 (T): N 111.890 111.890 114.576 -2.686 RESID 31 (T): HA 4.503 4.503 4.151 0.352 RESID 31 (T): CA 63.231 63.231 64.421 -1.190 RESID 31 (T): CB 70.556 70.556 69.189 1.367 RESID 31 (T): H 7.588 7.588 7.970 -0.382 RESID 32 (I): N 123.663 123.663 122.003 1.660 RESID 32 (I): HA 4.499 4.499 4.333 0.166 RESID 32 (I): CA 59.426 59.426 59.710 -0.284 RESID 32 (I): CB 37.378 37.378 38.825 -1.447 RESID 32 (I): H 7.929 7.929 7.560 0.369 RESID 33 (S): N 119.544 119.544 118.042 1.502 RESID 33 (S): HA 4.523 4.523 4.705 -0.182 RESID 33 (S): CA 59.189 59.189 58.549 0.640 RESID 33 (S): CB 63.838 63.838 65.148 -1.310 RESID 33 (S): H 8.418 8.418 8.585 -0.167 RESID 34 (D): HA 4.821 4.821 4.931 -0.110 RESID 34 (D): CA 51.168 51.168 51.872 -0.704 RESID 34 (D): CB 41.139 41.139 41.835 -0.696 RESID 34 (D): H 7.730 7.730 8.239 -0.509 RESID 35 (P): HA 4.167 4.167 4.544 -0.377 RESID 35 (P): CA 62.085 62.085 63.047 -0.962 RESID 35 (P): CB 31.767 31.767 33.174 -1.407 RESID 36 (M): N 121.309 121.309 118.279 3.030 RESID 36 (M): HA 4.565 4.565 4.701 -0.136 RESID 36 (M): CA 53.867 53.867 53.307 0.560 RESID 36 (M): CB 32.411 32.411 34.884 -2.473 RESID 36 (M): H 9.165 9.165 8.215 0.950 RESID 37 (E): N 125.284 125.284 121.160 4.124 RESID 37 (E): HA 3.744 3.744 3.852 -0.108 RESID 37 (E): CA 60.307 60.307 59.608 0.699 RESID 37 (E): CB 29.448 29.448 28.948 0.500 RESID 37 (E): H 9.034 9.034 8.904 0.130 RESID 38 (E): N 116.000 116.000 117.993 -1.993 RESID 38 (E): HA 4.003 4.003 3.983 0.020 RESID 38 (E): CA 59.588 59.588 59.074 0.514 RESID 38 (E): CB 29.280 29.280 28.809 0.471 RESID 38 (E): H 9.356 9.356 8.667 0.689 RESID 39 (D): N 118.974 118.974 120.908 -1.934 RESID 39 (D): HA 4.493 4.493 4.292 0.201 RESID 39 (D): CA 57.231 57.231 56.972 0.258 RESID 39 (D): CB 41.226 41.226 40.656 0.570 RESID 39 (D): H 7.169 7.169 7.817 -0.648 RESID 40 (I): N 120.269 120.269 119.266 1.003 RESID 40 (I): HA 3.845 3.845 3.904 -0.059 RESID 40 (I): CA 65.345 65.345 64.772 0.573 RESID 40 (I): CB 37.500 37.500 37.994 -0.494 RESID 40 (I): H 7.766 7.766 7.335 0.431 RESID 41 (L): N 118.715 118.715 119.885 -1.170 RESID 41 (L): HA 4.131 4.131 4.043 0.088 RESID 41 (L): CA 57.835 57.835 57.484 0.351 RESID 41 (L): CB 40.819 40.819 41.291 -0.472 RESID 41 (L): H 8.726 8.726 7.815 0.911 RESID 42 (Q): N 119.539 119.539 119.020 0.519 RESID 42 (Q): HA 4.177 4.177 4.073 0.104 RESID 42 (Q): CA 59.241 59.241 58.616 0.625 RESID 42 (Q): CB 28.518 28.518 28.245 0.273 RESID 42 (Q): H 7.768 7.768 8.209 -0.441 RESID 43 (V): N 121.194 121.194 116.188 5.006 RESID 43 (V): HA 3.787 3.787 3.749 0.038 RESID 43 (V): CA 66.760 66.760 66.165 0.595 RESID 43 (V): CB 31.423 31.423 31.239 0.184 RESID 43 (V): H 7.712 7.712 7.371 0.341 RESID 44 (V): N 120.876 120.876 120.447 0.429 RESID 44 (V): HA 3.422 3.422 3.820 -0.398 RESID 44 (V): CA 67.910 67.910 65.998 1.912 RESID 44 (V): CB 31.392 31.392 31.013 0.379 RESID 44 (V): H 8.232 8.232 7.419 0.813 RESID 45 (R): N 120.934 120.934 120.647 0.287 RESID 45 (R): HA 4.148 4.148 4.047 0.101 RESID 45 (R): CA 58.593 58.593 58.935 -0.342 RESID 45 (R): CB 29.608 29.608 29.467 0.141 RESID 45 (R): H 8.489 8.489 7.730 0.759 RESID 46 (Y): N 120.548 120.548 120.504 0.044 RESID 46 (Y): HA 4.547 4.547 4.248 0.299 RESID 46 (Y): CA 60.926 60.926 61.390 -0.464 RESID 46 (Y): CB 38.447 38.447 37.884 0.563 RESID 46 (Y): H 7.870 7.870 7.779 0.091 RESID 47 (C): N 115.132 115.132 117.925 -2.793 RESID 47 (C): HA 3.738 3.738 3.750 -0.012 RESID 47 (C): CA 64.313 64.313 64.404 -0.091 RESID 47 (C): CB 27.744 27.744 27.794 -0.050 RESID 47 (C): H 8.109 8.109 7.811 0.298 RESID 48 (T): N 114.153 114.153 115.587 -1.434 RESID 48 (T): HA 3.877 3.877 4.072 -0.195 RESID 48 (T): CA 66.755 66.755 66.268 0.487 RESID 48 (T): CB 67.593 67.593 67.887 -0.294 RESID 48 (T): H 8.776 8.776 8.528 0.248 RESID 49 (D): N 126.528 126.528 121.019 5.509 RESID 49 (D): HA 4.425 4.425 4.599 -0.174 RESID 49 (D): CA 57.688 57.688 56.580 1.108 RESID 49 (D): CB 39.249 39.249 40.593 -1.344 RESID 49 (D): H 8.697 8.697 8.110 0.587 RESID 50 (L): HA 3.924 3.924 4.115 -0.191 RESID 50 (L): CA 58.157 58.157 57.547 0.610 RESID 50 (L): CB 41.408 41.408 42.016 -0.608 RESID 51 (I): N 118.832 118.832 116.735 2.097 RESID 51 (I): HA 3.417 3.417 3.729 -0.312 RESID 51 (I): CA 66.261 66.261 65.057 1.204 RESID 51 (I): CB 37.691 37.691 37.359 0.332 RESID 51 (I): H 7.639 7.639 7.604 0.035 RESID 52 (E): N 123.247 123.247 118.999 4.248 RESID 52 (E): HA 4.001 4.001 4.162 -0.161 RESID 52 (E): CA 59.592 59.592 58.712 0.880 RESID 52 (E): CB 29.068 29.068 29.464 -0.396 RESID 52 (E): H 8.506 8.506 8.202 0.304 RESID 53 (E): N 116.384 116.384 115.996 0.388 RESID 53 (E): HA 4.294 4.294 4.447 -0.153 RESID 53 (E): CA 55.907 55.907 55.787 0.120 RESID 53 (E): CB 29.710 29.710 29.648 0.062 RESID 53 (E): H 7.716 7.716 7.772 -0.056 RESID 54 (K): N 116.934 116.934 114.486 2.448 RESID 54 (K): HA 3.662 3.662 3.979 -0.317 RESID 54 (K): CA 57.278 57.278 58.109 -0.831 RESID 54 (K): CB 29.785 29.785 30.237 -0.452 RESID 54 (K): H 8.089 8.089 7.465 0.624 RESID 55 (D): N 122.549 122.549 118.982 3.567 RESID 55 (D): HA 5.058 5.058 4.788 0.270 RESID 55 (D): CA 51.306 51.306 54.025 -2.719 RESID 55 (D): CB 38.856 38.856 39.996 -1.140 RESID 55 (D): H 8.497 8.497 8.323 0.174 RESID 56 (L): N 119.627 119.627 116.694 2.933 RESID 56 (L): HA 3.901 3.901 4.328 -0.427 RESID 56 (L): CA 56.528 56.528 55.495 1.032 RESID 56 (L): CB 40.034 40.034 40.298 -0.264 RESID 56 (L): H 7.578 7.578 7.907 -0.329 RESID 57 (E): N 121.433 121.433 121.140 0.293 RESID 57 (E): HA 4.041 4.041 3.867 0.174 RESID 57 (E): CA 59.321 59.321 59.830 -0.509 RESID 57 (E): CB 29.229 29.229 28.805 0.424 RESID 57 (E): H 8.614 8.614 8.511 0.103 RESID 58 (K): N 119.832 119.832 118.166 1.666 RESID 58 (K): HA 3.760 3.760 3.839 -0.079 RESID 58 (K): CA 59.273 59.273 58.580 0.693 RESID 58 (K): CB 32.370 32.370 32.121 0.249 RESID 58 (K): H 7.527 7.527 7.676 -0.149 RESID 59 (L): N 117.844 117.844 122.190 -4.346 RESID 59 (L): HA 3.912 3.912 3.915 -0.003 RESID 59 (L): CA 57.865 57.865 57.949 -0.083 RESID 59 (L): CB 41.382 41.382 41.893 -0.511 RESID 59 (L): H 7.570 7.570 7.678 -0.108 RESID 60 (D): N 117.630 117.630 118.814 -1.184 RESID 60 (D): HA 4.273 4.273 4.304 -0.031 RESID 60 (D): CA 57.695 57.695 57.709 -0.014 RESID 60 (D): CB 42.074 42.074 40.933 1.141 RESID 60 (D): H 7.849 7.849 8.061 -0.212 RESID 61 (L): N 116.500 116.500 118.902 -2.402 RESID 61 (L): HA 3.924 3.924 4.098 -0.174 RESID 61 (L): CA 57.886 57.886 56.760 1.126 RESID 61 (L): CB 41.825 41.825 41.687 0.138 RESID 61 (L): H 7.484 7.484 6.956 0.528 RESID 62 (V): N 120.681 120.681 119.480 1.201 RESID 62 (V): HA 3.963 3.963 3.888 0.075 RESID 62 (V): CA 66.843 66.843 66.644 0.199 RESID 62 (V): CB 31.954 31.954 31.684 0.270 RESID 62 (V): H 8.682 8.682 7.703 0.979 RESID 63 (I): N 122.448 122.448 118.376 4.072 RESID 63 (I): HA 3.995 3.995 3.849 0.146 RESID 63 (I): CA 63.777 63.777 63.838 -0.061 RESID 63 (I): CB 35.707 35.707 36.252 -0.545 RESID 63 (I): H 8.824 8.824 8.124 0.700 RESID 64 (K): N 118.898 118.898 119.116 -0.218 RESID 64 (K): HA 3.889 3.889 4.103 -0.214 RESID 64 (K): CA 60.416 60.416 59.442 0.974 RESID 64 (K): CB 32.563 32.563 32.196 0.367 RESID 64 (K): H 8.368 8.368 7.732 0.636 RESID 65 (Y): N 121.217 121.217 121.522 -0.305 RESID 65 (Y): HA 4.330 4.330 4.318 0.012 RESID 65 (Y): CA 61.779 61.779 60.886 0.893 RESID 65 (Y): CB 38.898 38.898 38.706 0.192 RESID 65 (Y): H 8.200 8.200 7.864 0.336 RESID 66 (M): N 116.741 116.741 118.908 -2.167 RESID 66 (M): HA 3.682 3.682 3.948 -0.266 RESID 66 (M): CA 60.444 60.444 59.456 0.987 RESID 66 (M): CB 33.627 33.627 33.400 0.227 RESID 66 (M): H 8.681 8.681 8.427 0.254 RESID 67 (K): N 119.826 119.826 118.217 1.609 RESID 67 (K): HA 2.637 2.637 3.025 -0.388 RESID 67 (K): CA 59.949 59.949 59.005 0.945 RESID 67 (K): CB 32.596 32.596 31.784 0.812 RESID 67 (K): H 8.563 8.563 8.297 0.266 RESID 68 (R): N 116.343 116.343 118.274 -1.931 RESID 68 (R): HA 3.859 3.859 4.108 -0.249 RESID 68 (R): CA 58.254 58.254 58.181 0.074 RESID 68 (R): CB 29.605 29.605 29.806 -0.201 RESID 68 (R): H 7.117 7.117 7.501 -0.384 RESID 69 (L): N 116.573 116.573 121.204 -4.631 RESID 69 (L): HA 3.847 3.847 3.862 -0.015 RESID 69 (L): CA 56.861 56.861 57.044 -0.183 RESID 69 (L): CB 42.950 42.950 41.888 1.062 RESID 69 (L): H 7.360 7.360 7.401 -0.041 RESID 70 (M): N 115.874 115.874 116.777 -0.903 RESID 70 (M): HA 3.823 3.823 3.807 0.016 RESID 70 (M): CA 59.195 59.195 58.059 1.136 RESID 70 (M): CB 32.315 32.315 31.665 0.650 RESID 70 (M): H 8.769 8.769 8.263 0.506 RESID 71 (Q): N 114.286 114.286 117.344 -3.058 RESID 71 (Q): HA 4.416 4.416 3.959 0.457 RESID 71 (Q): CA 56.527 56.527 58.731 -2.204 RESID 71 (Q): CB 27.446 27.446 28.304 -0.858 RESID 71 (Q): H 7.522 7.522 7.753 -0.231 RESID 72 (Q): N 117.645 117.645 115.928 1.717 RESID 72 (Q): HA 4.198 4.198 4.072 0.126 RESID 72 (Q): CA 56.549 56.549 56.662 -0.113 RESID 72 (Q): CB 28.824 28.824 28.270 0.554 RESID 72 (Q): H 7.279 7.279 7.484 -0.205 RESID 73 (S): N 113.600 113.600 114.960 -1.360 RESID 73 (S): HA 4.504 4.504 4.467 0.037 RESID 73 (S): CA 57.600 57.600 57.784 -0.184 RESID 73 (S): CB 63.542 63.542 64.910 -1.368 RESID 73 (S): H 7.588 7.588 7.426 0.162 RESID 74 (V): N 121.652 121.652 118.335 3.317 RESID 74 (V): HA 4.136 4.136 4.212 -0.076 RESID 74 (V): CA 62.985 62.985 62.352 0.633 RESID 74 (V): CB 31.797 31.797 32.105 -0.308 RESID 74 (V): H 8.300 8.300 8.174 0.126 RESID 75 (E): N 120.481 120.481 121.627 -1.146 RESID 75 (E): HA 4.415 4.415 4.347 0.068 RESID 75 (E): CA 56.061 56.061 57.062 -1.001 RESID 75 (E): CB 29.153 29.153 29.943 -0.790 RESID 75 (E): H 8.486 8.486 8.358 0.128 RESID 76 (S): HA 4.498 4.498 4.259 0.239 RESID 76 (S): CA 59.426 59.426 61.734 -2.308 RESID 76 (S): CB 64.071 64.071 63.321 0.750 RESID 76 (S): H 8.142 8.142 8.885 -0.743 RESID 77 (V): N 122.712 122.712 121.264 1.448 RESID 77 (V): HA 4.036 4.036 3.684 0.352 RESID 77 (V): CA 64.600 64.600 65.921 -1.321 RESID 77 (V): CB 30.843 30.843 31.493 -0.650 RESID 77 (V): H 8.750 8.750 8.093 0.657 RESID 78 (W): N 121.247 121.247 118.877 2.370 RESID 78 (W): HA 4.507 4.507 4.344 0.163 RESID 78 (W): CA 59.753 59.753 60.327 -0.574 RESID 78 (W): CB 29.332 29.332 29.390 -0.058 RESID 78 (W): H 7.837 7.837 7.320 0.517 RESID 79 (N): N 119.032 119.032 118.594 0.438 RESID 79 (N): HA 4.382 4.382 4.516 -0.134 RESID 79 (N): CA 57.406 57.406 56.703 0.702 RESID 79 (N): CB 38.813 38.813 38.468 0.345 RESID 79 (N): H 7.856 7.856 7.888 -0.032 RESID 80 (M): N 117.280 117.280 118.698 -1.418 RESID 80 (M): HA 4.383 4.383 4.247 0.136 RESID 80 (M): CA 58.111 58.111 59.139 -1.028 RESID 80 (M): CB 32.350 32.350 32.495 -0.145 RESID 80 (M): H 7.765 7.765 8.704 -0.939 RESID 81 (A): N 123.582 123.582 122.931 0.651 RESID 81 (A): HA 4.220 4.220 4.101 0.119 RESID 81 (A): CA 54.997 54.997 55.259 -0.262 RESID 81 (A): CB 17.615 17.615 18.027 -0.412 RESID 81 (A): H 8.019 8.019 7.893 0.126 RESID 82 (F): N 117.853 117.853 119.251 -1.398 RESID 82 (F): HA 4.201 4.201 4.277 -0.076 RESID 82 (F): CA 62.679 62.679 60.456 2.223 RESID 82 (F): CB 38.078 38.078 38.906 -0.828 RESID 82 (F): H 8.455 8.455 8.502 -0.047 RESID 83 (D): N 118.244 118.244 119.842 -1.598 RESID 83 (D): HA 4.250 4.250 3.970 0.280 RESID 83 (D): CA 57.602 57.602 57.516 0.086 RESID 83 (D): CB 40.117 40.117 40.703 -0.586 RESID 83 (D): H 7.615 7.615 7.980 -0.365 RESID 84 (F): N 120.090 120.090 120.016 0.074 RESID 84 (F): HA 4.319 4.319 4.242 0.077 RESID 84 (F): CA 61.110 61.110 61.357 -0.247 RESID 84 (F): CB 39.225 39.225 39.635 -0.410 RESID 84 (F): H 7.849 7.849 7.764 0.085 RESID 85 (I): N 122.915 122.915 120.337 2.578 RESID 85 (I): HA 3.372 3.372 3.634 -0.262 RESID 85 (I): CA 65.864 65.864 66.099 -0.235 RESID 85 (I): CB 38.422 38.422 38.086 0.336 RESID 85 (I): H 8.687 8.687 8.720 -0.033 RESID 86 (L): N 119.481 119.481 118.006 1.475 RESID 86 (L): HA 3.715 3.715 3.945 -0.230 RESID 86 (L): CA 57.875 57.875 58.271 -0.396 RESID 86 (L): CB 40.602 40.602 40.795 -0.193 RESID 86 (L): H 8.682 8.682 8.243 0.439 RESID 87 (D): N 118.290 118.290 118.650 -0.360 RESID 87 (D): HA 4.255 4.255 4.228 0.027 RESID 87 (D): CA 57.604 57.604 56.885 0.719 RESID 87 (D): CB 40.580 40.580 40.625 -0.045 RESID 87 (D): H 8.301 8.301 7.575 0.726 RESID 88 (N): N 115.606 115.606 117.969 -2.363 RESID 88 (N): HA 4.139 4.139 4.404 -0.265 RESID 88 (N): CA 57.067 57.067 56.000 1.067 RESID 88 (N): CB 39.734 39.734 39.002 0.732 RESID 88 (N): H 7.421 7.421 7.784 -0.363 RESID 89 (V): N 120.092 120.092 117.168 2.924 RESID 89 (V): HA 3.421 3.421 3.905 -0.484 RESID 89 (V): CA 66.777 66.777 66.072 0.705 RESID 89 (V): CB 31.592 31.592 30.907 0.685 RESID 89 (V): H 8.367 8.367 7.934 0.433 RESID 90 (Q): N 118.315 118.315 118.598 -0.283 RESID 90 (Q): HA 4.427 4.427 4.151 0.276 RESID 90 (Q): CA 58.918 58.918 58.365 0.553 RESID 90 (Q): CB 28.471 28.471 28.603 -0.132 RESID 90 (Q): H 8.780 8.780 7.918 0.862 RESID 91 (V): N 118.757 118.757 120.436 -1.679 RESID 91 (V): HA 3.720 3.720 3.656 0.064 RESID 91 (V): CA 66.303 66.303 66.436 -0.133 RESID 91 (V): CB 31.641 31.641 31.934 -0.293 RESID 91 (V): H 7.640 7.640 7.603 0.037 RESID 92 (V): N 120.289 120.289 120.039 0.250 RESID 92 (V): HA 3.728 3.728 3.717 0.011 RESID 92 (V): CA 66.270 66.270 66.144 0.125 RESID 92 (V): CB 31.354 31.354 31.725 -0.371 RESID 92 (V): H 7.382 7.382 7.830 -0.448 RESID 93 (L): N 123.817 123.817 117.078 6.739 RESID 93 (L): HA 4.038 4.038 4.310 -0.272 RESID 93 (L): CA 58.777 58.777 57.881 0.896 RESID 93 (L): CB 41.790 41.790 41.384 0.406 RESID 93 (L): H 8.813 8.813 7.424 1.389 RESID 94 (Q): N 119.660 119.660 119.515 0.145 RESID 94 (Q): HA 3.990 3.990 4.282 -0.292 RESID 94 (Q): CA 58.977 58.977 58.554 0.423 RESID 94 (Q): CB 28.270 28.270 28.448 -0.178 RESID 94 (Q): H 8.469 8.469 7.776 0.693 RESID 95 (Q): N 117.593 117.593 116.927 0.666 RESID 95 (Q): HA 4.068 4.068 4.149 -0.081 RESID 95 (Q): CA 57.991 57.991 58.158 -0.167 RESID 95 (Q): CB 28.548 28.548 28.768 -0.220 RESID 95 (Q): H 8.088 8.088 7.669 0.419 RESID 96 (T): N 113.065 113.065 112.067 0.998 RESID 96 (T): HA 4.003 4.003 4.119 -0.116 RESID 96 (T): CA 64.857 64.857 64.277 0.580 RESID 96 (T): CB 69.618 69.618 69.361 0.257 RESID 96 (T): H 7.970 7.970 7.664 0.306 RESID 97 (Y): N 118.178 118.178 118.452 -0.274 RESID 97 (Y): HA 4.717 4.717 4.518 0.199 RESID 97 (Y): CA 58.312 58.312 59.360 -1.048 RESID 97 (Y): CB 40.223 40.223 39.812 0.411 RESID 97 (Y): H 8.438 8.438 8.194 0.244 RESID 98 (G): N 109.735 109.735 105.002 4.733 RESID 98 (G): CA 45.908 45.908 44.970 0.938 RESID 98 (G): H 8.014 8.014 7.993 0.021 RESID 99 (S): N 114.137 114.137 114.583 -0.446 RESID 99 (S): HA 4.642 4.642 4.770 -0.128 RESID 99 (S): CA 57.226 57.226 56.672 0.554 RESID 99 (S): CB 64.294 64.294 65.631 -1.337 RESID 99 (S): H 7.666 7.666 7.979 -0.313 RESID 100 (T): N 110.514 110.514 112.129 -1.615 RESID 100 (T): HA 4.424 4.424 4.471 -0.047 RESID 100 (T): CA 60.964 60.964 60.730 0.234 RESID 100 (T): CB 70.303 70.303 71.207 -0.904 RESID 100 (T): H 7.899 7.899 8.103 -0.204 RESID 101 (L): N 124.047 124.047 121.268 2.779 RESID 101 (L): HA 4.313 4.313 4.478 -0.165 RESID 101 (L): CA 54.930 54.930 54.244 0.686 RESID 101 (L): CB 42.501 42.501 42.925 -0.424 RESID 101 (L): H 8.847 8.847 8.491 0.356 RESID 102 (K): N 124.883 124.883 121.449 3.434 RESID 102 (K): HA 4.415 4.415 4.348 0.067 RESID 102 (K): CA 55.588 55.588 55.972 -0.384 RESID 102 (K): CB 32.596 32.596 32.896 -0.300 RESID 102 (K): H 8.578 8.578 8.334 0.244 RESID 103 (V): N 122.753 122.753 128.060 -5.307 RESID 103 (V): HA 4.237 4.237 4.410 -0.173 RESID 103 (V): CA 61.956 61.956 60.870 1.086 RESID 103 (V): CB 32.747 32.747 31.887 0.860 RESID 103 (V): H 8.348 8.348 8.487 -0.139 N HA C CA CB H RESID 10 (P): ----- -0.169 ----- 0.743 -0.501 ----- RESID 11 (N): 0.023 -0.028 ----- -0.019 1.006 -0.045 RESID 12 (L): 0.308 -0.252 ----- 1.052 -0.813 0.506 RESID 13 (A): -3.501 -0.032 ----- 0.318 -0.393 -0.082 RESID 14 (G): 3.203 ----- ----- 0.502 ----- -0.145 RESID 15 (A): 3.113 0.297 ----- -0.400 1.589 0.024 RESID 16 (V): 5.289 0.146 ----- -2.600 0.904 0.061 RESID 17 (E): 5.832 -0.115 ----- 1.350 -0.855 0.206 RESID 18 (F): ----- -0.049 ----- 0.388 -1.075 ----- RESID 19 (S): -2.332 -0.144 ----- 0.078 -1.240 0.302 RESID 20 (D): 0.018 -0.030 ----- -0.205 0.006 -0.341 RESID 21 (V): ----- -0.340 ----- 0.438 0.118 ----- RESID 22 (K): ----- -0.490 ----- 0.360 0.174 ----- RESID 23 (T): 0.157 -0.334 ----- 0.327 -0.303 -0.081 RESID 24 (L): ----- -0.187 ----- 0.301 0.864 0.480 RESID 25 (L): -2.107 -0.079 ----- -0.154 0.616 0.079 RESID 26 (K): -0.944 0.030 ----- 0.560 -0.396 0.187 RESID 27 (E): 0.771 -0.255 ----- 0.453 -0.197 0.385 RESID 28 (W): 1.078 -0.032 ----- -0.823 -0.318 0.498 RESID 29 (I): -2.008 -0.616 ----- 0.043 0.031 0.527 RESID 30 (T): -7.143 -0.096 ----- -0.839 0.878 -0.209 RESID 31 (T): -2.686 0.352 ----- -1.190 1.367 -0.382 RESID 32 (I): 1.660 0.166 ----- -0.284 -1.447 0.369 RESID 33 (S): 1.502 -0.182 ----- 0.640 -1.310 -0.167 RESID 34 (D): ----- -0.110 ----- -0.704 -0.696 -0.509 RESID 35 (P): ----- -0.377 ----- -0.962 -1.407 ----- RESID 36 (M): 3.030 -0.136 ----- 0.560 -2.473 0.950 RESID 37 (E): 4.124 -0.108 ----- 0.699 0.500 0.130 RESID 38 (E): -1.993 0.020 ----- 0.514 0.471 0.689 RESID 39 (D): -1.934 0.201 ----- 0.258 0.570 -0.648 RESID 40 (I): 1.003 -0.059 ----- 0.573 -0.494 0.431 RESID 41 (L): -1.170 0.088 ----- 0.351 -0.472 0.911 RESID 42 (Q): 0.519 0.104 ----- 0.625 0.273 -0.441 RESID 43 (V): 5.006 0.038 ----- 0.595 0.184 0.341 RESID 44 (V): 0.429 -0.398 ----- 1.912 0.379 0.813 RESID 45 (R): 0.287 0.101 ----- -0.342 0.141 0.759 RESID 46 (Y): 0.044 0.299 ----- -0.464 0.563 0.091 RESID 47 (C): -2.793 -0.012 ----- -0.091 -0.050 0.298 RESID 48 (T): -1.434 -0.195 ----- 0.487 -0.294 0.248 RESID 49 (D): 5.509 -0.174 ----- 1.108 -1.344 0.587 RESID 50 (L): ----- -0.191 ----- 0.610 -0.608 ----- RESID 51 (I): 2.097 -0.312 ----- 1.204 0.332 0.035 RESID 52 (E): 4.248 -0.161 ----- 0.880 -0.396 0.304 RESID 53 (E): 0.388 -0.153 ----- 0.120 0.062 -0.056 RESID 54 (K): 2.448 -0.317 ----- -0.831 -0.452 0.624 RESID 55 (D): 3.567 0.270 ----- -2.719 -1.140 0.174 RESID 56 (L): 2.933 -0.427 ----- 1.032 -0.264 -0.329 RESID 57 (E): 0.293 0.174 ----- -0.509 0.424 0.103 RESID 58 (K): 1.666 -0.079 ----- 0.693 0.249 -0.149 RESID 59 (L): -4.346 -0.003 ----- -0.083 -0.511 -0.108 RESID 60 (D): -1.184 -0.031 ----- -0.014 1.141 -0.212 RESID 61 (L): -2.402 -0.174 ----- 1.126 0.138 0.528 RESID 62 (V): 1.201 0.075 ----- 0.199 0.270 0.979 RESID 63 (I): 4.072 0.146 ----- -0.061 -0.545 0.700 RESID 64 (K): -0.218 -0.214 ----- 0.974 0.367 0.636 RESID 65 (Y): -0.305 0.012 ----- 0.893 0.192 0.336 RESID 66 (M): -2.167 -0.266 ----- 0.987 0.227 0.254 RESID 67 (K): 1.609 -0.388 ----- 0.945 0.812 0.266 RESID 68 (R): -1.931 -0.249 ----- 0.074 -0.201 -0.384 RESID 69 (L): -4.631 -0.015 ----- -0.183 1.062 -0.041 RESID 70 (M): -0.903 0.016 ----- 1.136 0.650 0.506 RESID 71 (Q): -3.058 0.457 ----- -2.204 -0.858 -0.231 RESID 72 (Q): 1.717 0.126 ----- -0.113 0.554 -0.205 RESID 73 (S): -1.360 0.037 ----- -0.184 -1.368 0.162 RESID 74 (V): 3.317 -0.076 ----- 0.633 -0.308 0.126 RESID 75 (E): -1.146 0.068 ----- -1.001 -0.790 0.128 RESID 76 (S): ----- 0.239 ----- -2.308 0.750 -0.743 RESID 77 (V): 1.448 0.352 ----- -1.321 -0.650 0.657 RESID 78 (W): 2.370 0.163 ----- -0.574 -0.058 0.517 RESID 79 (N): 0.438 -0.134 ----- 0.702 0.345 -0.032 RESID 80 (M): -1.418 0.136 ----- -1.028 -0.145 -0.939 RESID 81 (A): 0.651 0.119 ----- -0.262 -0.412 0.126 RESID 82 (F): -1.398 -0.076 ----- 2.223 -0.828 -0.047 RESID 83 (D): -1.598 0.280 ----- 0.086 -0.586 -0.365 RESID 84 (F): 0.074 0.077 ----- -0.247 -0.410 0.085 RESID 85 (I): 2.578 -0.262 ----- -0.235 0.336 -0.033 RESID 86 (L): 1.475 -0.230 ----- -0.396 -0.193 0.439 RESID 87 (D): -0.360 0.027 ----- 0.719 -0.045 0.726 RESID 88 (N): -2.363 -0.265 ----- 1.067 0.732 -0.363 RESID 89 (V): 2.924 -0.484 ----- 0.705 0.685 0.433 RESID 90 (Q): -0.283 0.276 ----- 0.553 -0.132 0.862 RESID 91 (V): -1.679 0.064 ----- -0.133 -0.293 0.037 RESID 92 (V): 0.250 0.011 ----- 0.125 -0.371 -0.448 RESID 93 (L): 6.739 -0.272 ----- 0.896 0.406 1.389 RESID 94 (Q): 0.145 -0.292 ----- 0.423 -0.178 0.693 RESID 95 (Q): 0.666 -0.081 ----- -0.167 -0.220 0.419 RESID 96 (T): 0.998 -0.116 ----- 0.580 0.257 0.306 RESID 97 (Y): -0.274 0.199 ----- -1.048 0.411 0.244 RESID 98 (G): 4.733 ----- ----- 0.938 ----- 0.021 RESID 99 (S): -0.446 -0.128 ----- 0.554 -1.337 -0.313 RESID 100 (T): -1.615 -0.047 ----- 0.234 -0.904 -0.204 RESID 101 (L): 2.779 -0.165 ----- 0.686 -0.424 0.356 RESID 102 (K): 3.434 0.067 ----- -0.384 -0.300 0.244 RESID 103 (V): -5.307 -0.173 ----- 1.086 0.860 -0.139 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 86 Average Difference: -0.365 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 97 Average Difference: 0.055 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 95 Average Difference: -0.127 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.719 ppm Count: 93 Average Difference: 0.105 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 89 Average Difference: -0.165 +/- 0.421 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 124.306 -0.961 RESID 9 (A): HA 4.549 4.549 4.461 0.088 RESID 9 (A): CA 50.151 50.151 51.474 -1.323 RESID 9 (A): CB 18.185 18.185 18.730 -0.545 RESID 9 (A): H 7.992 7.992 8.071 -0.079 RESID 10 (P): HA 4.299 4.299 4.397 -0.098 RESID 10 (P): CA 62.937 62.937 62.041 0.896 RESID 10 (P): CB 31.902 31.902 32.570 -0.668 RESID 11 (N): N 117.877 117.877 118.616 -0.739 RESID 11 (N): HA 4.646 4.646 4.624 0.022 RESID 11 (N): CA 53.077 53.077 53.046 0.031 RESID 11 (N): CB 38.590 38.590 38.264 0.326 RESID 11 (N): H 8.467 8.467 8.448 0.019 RESID 12 (L): N 122.874 122.874 125.251 -2.377 RESID 12 (L): HA 4.290 4.290 4.530 -0.240 RESID 12 (L): CA 55.170 55.170 54.215 0.955 RESID 12 (L): CB 42.131 42.131 43.109 -0.978 RESID 12 (L): H 8.196 8.196 7.852 0.344 RESID 13 (A): N 123.854 123.854 126.583 -2.729 RESID 13 (A): HA 4.243 4.243 4.205 0.038 RESID 13 (A): CA 52.672 52.672 52.618 0.054 RESID 13 (A): CB 18.923 18.923 19.081 -0.158 RESID 13 (A): H 8.214 8.214 8.357 -0.143 RESID 14 (G): N 107.993 107.993 105.823 2.170 RESID 14 (G): CA 44.989 44.989 44.641 0.348 RESID 14 (G): H 8.246 8.246 8.746 -0.500 RESID 15 (A): N 123.594 123.594 121.378 2.216 RESID 15 (A): HA 4.330 4.330 4.018 0.312 RESID 15 (A): CA 52.147 52.147 52.355 -0.208 RESID 15 (A): CB 18.941 18.941 16.729 2.212 RESID 15 (A): H 8.017 8.017 8.154 -0.137 RESID 16 (V): N 119.010 119.010 114.632 4.378 RESID 16 (V): HA 4.036 4.036 3.964 0.072 RESID 16 (V): CA 62.127 62.127 64.139 -2.013 RESID 16 (V): CB 32.727 32.727 31.985 0.742 RESID 16 (V): H 8.060 8.060 8.200 -0.140 RESID 17 (E): N 124.211 124.211 118.566 5.645 RESID 17 (E): HA 4.429 4.429 4.610 -0.181 RESID 17 (E): CA 57.429 57.429 54.726 2.703 RESID 17 (E): CB 29.421 29.421 31.223 -1.802 RESID 17 (E): H 8.436 8.436 7.726 0.710 RESID 18 (F): HA 4.291 4.291 4.199 0.092 RESID 18 (F): CA 60.955 60.955 60.543 0.412 RESID 18 (F): CB 38.464 38.464 39.092 -0.628 RESID 19 (S): N 112.147 112.147 113.009 -0.862 RESID 19 (S): HA 3.659 3.659 3.859 -0.200 RESID 19 (S): CA 61.576 61.576 61.232 0.344 RESID 19 (S): CB 61.649 61.649 62.271 -0.622 RESID 19 (S): H 8.871 8.871 8.283 0.588 RESID 20 (D): N 120.916 120.916 122.001 -1.085 RESID 20 (D): HA 4.492 4.492 4.617 -0.125 RESID 20 (D): CA 56.696 56.696 56.507 0.189 RESID 20 (D): CB 40.543 40.543 40.758 -0.214 RESID 20 (D): H 7.019 7.019 7.688 -0.669 RESID 21 (V): HA 3.224 3.224 3.603 -0.379 RESID 21 (V): CA 66.801 66.801 66.442 0.360 RESID 21 (V): CB 31.741 31.741 31.652 0.089 RESID 22 (K): HA 3.435 3.435 3.931 -0.496 RESID 22 (K): CA 60.282 60.282 59.298 0.984 RESID 22 (K): CB 31.283 31.283 31.272 0.011 RESID 23 (T): N 116.224 116.224 117.738 -1.514 RESID 23 (T): HA 3.796 3.796 4.143 -0.347 RESID 23 (T): CA 66.591 66.591 66.256 0.335 RESID 23 (T): CB 68.361 68.361 68.495 -0.134 RESID 23 (T): H 7.391 7.391 7.394 -0.003 RESID 24 (L): HA 4.022 4.022 4.252 -0.230 RESID 24 (L): CA 57.911 57.911 58.050 -0.139 RESID 24 (L): CB 42.110 42.110 41.000 1.110 RESID 24 (L): H 7.699 7.699 7.663 0.036 RESID 25 (L): N 118.389 118.389 120.253 -1.864 RESID 25 (L): HA 4.135 4.135 4.143 -0.008 RESID 25 (L): CA 57.864 57.864 57.943 -0.079 RESID 25 (L): CB 42.653 42.653 41.706 0.946 RESID 25 (L): H 8.331 8.331 7.684 0.647 RESID 26 (K): N 118.433 118.433 119.413 -0.980 RESID 26 (K): HA 3.833 3.833 3.930 -0.097 RESID 26 (K): CA 60.095 60.095 59.087 1.008 RESID 26 (K): CB 31.623 31.623 32.126 -0.503 RESID 26 (K): H 8.464 8.464 8.284 0.180 RESID 27 (E): N 120.838 120.838 120.225 0.613 RESID 27 (E): HA 3.945 3.945 4.252 -0.307 RESID 27 (E): CA 59.509 59.509 58.689 0.820 RESID 27 (E): CB 29.199 29.199 29.875 -0.676 RESID 27 (E): H 8.246 8.246 8.442 -0.196 RESID 28 (W): N 122.200 122.200 121.071 1.129 RESID 28 (W): HA 4.597 4.597 4.615 -0.018 RESID 28 (W): CA 59.443 59.443 60.884 -1.441 RESID 28 (W): CB 29.083 29.083 29.563 -0.480 RESID 28 (W): H 8.143 8.143 8.058 0.085 RESID 29 (I): N 114.954 114.954 116.964 -2.010 RESID 29 (I): HA 2.742 2.742 3.555 -0.813 RESID 29 (I): CA 62.759 62.759 62.878 -0.119 RESID 29 (I): CB 37.992 37.992 37.986 0.006 RESID 29 (I): H 7.999 7.999 7.309 0.690 RESID 30 (T): N 106.869 106.869 114.049 -7.180 RESID 30 (T): HA 4.117 4.117 4.179 -0.062 RESID 30 (T): CA 63.447 63.447 64.543 -1.096 RESID 30 (T): CB 70.045 70.045 69.124 0.921 RESID 30 (T): H 7.622 7.622 7.671 -0.049 RESID 31 (T): N 111.890 111.890 114.691 -2.801 RESID 31 (T): HA 4.503 4.503 4.146 0.357 RESID 31 (T): CA 63.231 63.231 64.654 -1.423 RESID 31 (T): CB 70.556 70.556 69.141 1.415 RESID 31 (T): H 7.588 7.588 7.888 -0.300 RESID 32 (I): N 123.663 123.663 121.433 2.230 RESID 32 (I): HA 4.499 4.499 4.318 0.181 RESID 32 (I): CA 59.426 59.426 59.655 -0.229 RESID 32 (I): CB 37.378 37.378 38.761 -1.383 RESID 32 (I): H 7.929 7.929 7.528 0.401 RESID 33 (S): N 119.544 119.544 116.834 2.710 RESID 33 (S): HA 4.523 4.523 4.702 -0.179 RESID 33 (S): CA 59.189 59.189 58.420 0.769 RESID 33 (S): CB 63.838 63.838 65.221 -1.383 RESID 33 (S): H 8.418 8.418 8.646 -0.228 RESID 34 (D): HA 4.821 4.821 4.965 -0.144 RESID 34 (D): CA 51.168 51.168 51.695 -0.527 RESID 34 (D): CB 41.139 41.139 41.573 -0.434 RESID 34 (D): H 7.730 7.730 8.043 -0.313 RESID 35 (P): HA 4.167 4.167 4.450 -0.283 RESID 35 (P): CA 62.085 62.085 62.855 -0.770 RESID 35 (P): CB 31.767 31.767 32.814 -1.047 RESID 36 (M): N 121.309 121.309 117.358 3.951 RESID 36 (M): HA 4.565 4.565 4.758 -0.193 RESID 36 (M): CA 53.867 53.867 53.901 -0.034 RESID 36 (M): CB 32.411 32.411 34.754 -2.343 RESID 36 (M): H 9.165 9.165 8.196 0.969 RESID 37 (E): N 125.284 125.284 120.175 5.109 RESID 37 (E): HA 3.744 3.744 3.868 -0.124 RESID 37 (E): CA 60.307 60.307 59.470 0.837 RESID 37 (E): CB 29.448 29.448 28.890 0.558 RESID 37 (E): H 9.034 9.034 8.900 0.134 RESID 38 (E): N 116.000 116.000 117.773 -1.773 RESID 38 (E): HA 4.003 4.003 4.056 -0.053 RESID 38 (E): CA 59.588 59.588 58.833 0.755 RESID 38 (E): CB 29.280 29.280 28.836 0.444 RESID 38 (E): H 9.356 9.356 8.752 0.604 RESID 39 (D): N 118.974 118.974 120.241 -1.267 RESID 39 (D): HA 4.493 4.493 4.507 -0.014 RESID 39 (D): CA 57.231 57.231 56.831 0.400 RESID 39 (D): CB 41.226 41.226 40.908 0.318 RESID 39 (D): H 7.169 7.169 8.076 -0.907 RESID 40 (I): N 120.269 120.269 119.433 0.836 RESID 40 (I): HA 3.845 3.845 3.964 -0.119 RESID 40 (I): CA 65.345 65.345 64.529 0.816 RESID 40 (I): CB 37.500 37.500 38.089 -0.589 RESID 40 (I): H 7.766 7.766 7.487 0.279 RESID 41 (L): N 118.715 118.715 119.713 -0.998 RESID 41 (L): HA 4.131 4.131 4.090 0.041 RESID 41 (L): CA 57.835 57.835 57.674 0.161 RESID 41 (L): CB 40.819 40.819 41.297 -0.478 RESID 41 (L): H 8.726 8.726 7.563 1.163 RESID 42 (Q): N 119.539 119.539 119.062 0.477 RESID 42 (Q): HA 4.177 4.177 4.062 0.115 RESID 42 (Q): CA 59.241 59.241 58.696 0.545 RESID 42 (Q): CB 28.518 28.518 28.209 0.309 RESID 42 (Q): H 7.768 7.768 7.906 -0.138 RESID 43 (V): N 121.194 121.194 115.986 5.208 RESID 43 (V): HA 3.787 3.787 3.731 0.056 RESID 43 (V): CA 66.760 66.760 65.940 0.820 RESID 43 (V): CB 31.423 31.423 30.915 0.508 RESID 43 (V): H 7.712 7.712 7.362 0.350 RESID 44 (V): N 120.876 120.876 120.499 0.377 RESID 44 (V): HA 3.422 3.422 3.767 -0.345 RESID 44 (V): CA 67.910 67.910 66.217 1.693 RESID 44 (V): CB 31.392 31.392 30.823 0.569 RESID 44 (V): H 8.232 8.232 7.289 0.943 RESID 45 (R): N 120.934 120.934 120.396 0.538 RESID 45 (R): HA 4.148 4.148 4.028 0.120 RESID 45 (R): CA 58.593 58.593 59.155 -0.562 RESID 45 (R): CB 29.608 29.608 29.562 0.046 RESID 45 (R): H 8.489 8.489 7.786 0.703 RESID 46 (Y): N 120.548 120.548 121.487 -0.939 RESID 46 (Y): HA 4.547 4.547 4.273 0.274 RESID 46 (Y): CA 60.926 60.926 61.213 -0.287 RESID 46 (Y): CB 38.447 38.447 37.842 0.605 RESID 46 (Y): H 7.870 7.870 7.623 0.247 RESID 47 (C): N 115.132 115.132 117.408 -2.276 RESID 47 (C): HA 3.738 3.738 3.694 0.044 RESID 47 (C): CA 64.313 64.313 63.645 0.668 RESID 47 (C): CB 27.744 27.744 27.817 -0.073 RESID 47 (C): H 8.109 8.109 7.768 0.341 RESID 48 (T): N 114.153 114.153 115.755 -1.602 RESID 48 (T): HA 3.877 3.877 4.060 -0.183 RESID 48 (T): CA 66.755 66.755 66.371 0.384 RESID 48 (T): CB 67.593 67.593 67.929 -0.336 RESID 48 (T): H 8.776 8.776 8.381 0.395 RESID 49 (D): N 126.528 126.528 121.123 5.405 RESID 49 (D): HA 4.425 4.425 4.520 -0.095 RESID 49 (D): CA 57.688 57.688 56.820 0.868 RESID 49 (D): CB 39.249 39.249 40.565 -1.316 RESID 49 (D): H 8.697 8.697 8.089 0.608 RESID 50 (L): HA 3.924 3.924 3.937 -0.013 RESID 50 (L): CA 58.157 58.157 57.597 0.560 RESID 50 (L): CB 41.408 41.408 41.964 -0.555 RESID 51 (I): N 118.832 118.832 116.872 1.960 RESID 51 (I): HA 3.417 3.417 3.720 -0.303 RESID 51 (I): CA 66.261 66.261 64.800 1.461 RESID 51 (I): CB 37.691 37.691 37.488 0.203 RESID 51 (I): H 7.639 7.639 7.352 0.287 RESID 52 (E): N 123.247 123.247 117.860 5.387 RESID 52 (E): HA 4.001 4.001 4.181 -0.180 RESID 52 (E): CA 59.592 59.592 58.274 1.318 RESID 52 (E): CB 29.068 29.068 29.274 -0.206 RESID 52 (E): H 8.506 8.506 8.077 0.429 RESID 53 (E): N 116.384 116.384 116.401 -0.017 RESID 53 (E): HA 4.294 4.294 4.444 -0.150 RESID 53 (E): CA 55.907 55.907 55.864 0.043 RESID 53 (E): CB 29.710 29.710 29.612 0.098 RESID 53 (E): H 7.716 7.716 7.680 0.036 RESID 54 (K): N 116.934 116.934 114.597 2.337 RESID 54 (K): HA 3.662 3.662 3.964 -0.302 RESID 54 (K): CA 57.278 57.278 57.971 -0.693 RESID 54 (K): CB 29.785 29.785 30.145 -0.360 RESID 54 (K): H 8.089 8.089 7.470 0.619 RESID 55 (D): N 122.549 122.549 119.249 3.300 RESID 55 (D): HA 5.058 5.058 4.797 0.261 RESID 55 (D): CA 51.306 51.306 53.141 -1.835 RESID 55 (D): CB 38.856 38.856 40.482 -1.626 RESID 55 (D): H 8.497 8.497 8.316 0.181 RESID 56 (L): N 119.627 119.627 117.862 1.765 RESID 56 (L): HA 3.901 3.901 4.263 -0.362 RESID 56 (L): CA 56.528 56.528 55.704 0.824 RESID 56 (L): CB 40.034 40.034 40.292 -0.258 RESID 56 (L): H 7.578 7.578 7.965 -0.387 RESID 57 (E): N 121.433 121.433 120.589 0.844 RESID 57 (E): HA 4.041 4.041 3.902 0.139 RESID 57 (E): CA 59.321 59.321 59.693 -0.372 RESID 57 (E): CB 29.229 29.229 28.902 0.327 RESID 57 (E): H 8.614 8.614 8.447 0.167 RESID 58 (K): N 119.832 119.832 117.505 2.327 RESID 58 (K): HA 3.760 3.760 4.006 -0.246 RESID 58 (K): CA 59.273 59.273 57.522 1.751 RESID 58 (K): CB 32.370 32.370 31.873 0.497 RESID 58 (K): H 7.527 7.527 7.389 0.138 RESID 59 (L): N 117.844 117.844 121.860 -4.016 RESID 59 (L): HA 3.912 3.912 4.036 -0.124 RESID 59 (L): CA 57.865 57.865 57.847 0.018 RESID 59 (L): CB 41.382 41.382 41.459 -0.077 RESID 59 (L): H 7.570 7.570 7.650 -0.080 RESID 60 (D): N 117.630 117.630 118.614 -0.984 RESID 60 (D): HA 4.273 4.273 4.299 -0.026 RESID 60 (D): CA 57.695 57.695 57.410 0.285 RESID 60 (D): CB 42.074 42.074 40.767 1.307 RESID 60 (D): H 7.849 7.849 8.090 -0.241 RESID 61 (L): N 116.500 116.500 118.140 -1.640 RESID 61 (L): HA 3.924 3.924 4.136 -0.212 RESID 61 (L): CA 57.886 57.886 56.986 0.900 RESID 61 (L): CB 41.825 41.825 41.576 0.249 RESID 61 (L): H 7.484 7.484 7.238 0.246 RESID 62 (V): N 120.681 120.681 119.109 1.572 RESID 62 (V): HA 3.963 3.963 3.971 -0.008 RESID 62 (V): CA 66.843 66.843 65.903 0.940 RESID 62 (V): CB 31.954 31.954 31.231 0.723 RESID 62 (V): H 8.682 8.682 7.273 1.409 RESID 63 (I): N 122.448 122.448 119.005 3.443 RESID 63 (I): HA 3.995 3.995 3.849 0.146 RESID 63 (I): CA 63.777 63.777 64.427 -0.650 RESID 63 (I): CB 35.707 35.707 36.757 -1.050 RESID 63 (I): H 8.824 8.824 8.430 0.394 RESID 64 (K): N 118.898 118.898 118.821 0.077 RESID 64 (K): HA 3.889 3.889 4.126 -0.237 RESID 64 (K): CA 60.416 60.416 59.501 0.915 RESID 64 (K): CB 32.563 32.563 32.117 0.446 RESID 64 (K): H 8.368 8.368 7.764 0.604 RESID 65 (Y): N 121.217 121.217 121.348 -0.131 RESID 65 (Y): HA 4.330 4.330 4.347 -0.017 RESID 65 (Y): CA 61.779 61.779 60.744 1.035 RESID 65 (Y): CB 38.898 38.898 38.823 0.075 RESID 65 (Y): H 8.200 8.200 7.550 0.650 RESID 66 (M): N 116.741 116.741 118.680 -1.939 RESID 66 (M): HA 3.682 3.682 4.006 -0.324 RESID 66 (M): CA 60.444 60.444 59.348 1.096 RESID 66 (M): CB 33.627 33.627 33.339 0.288 RESID 66 (M): H 8.681 8.681 8.710 -0.029 RESID 67 (K): N 119.826 119.826 117.973 1.853 RESID 67 (K): HA 2.637 2.637 3.074 -0.437 RESID 67 (K): CA 59.949 59.949 59.075 0.874 RESID 67 (K): CB 32.596 32.596 31.631 0.965 RESID 67 (K): H 8.563 8.563 8.121 0.442 RESID 68 (R): N 116.343 116.343 118.377 -2.034 RESID 68 (R): HA 3.859 3.859 4.102 -0.243 RESID 68 (R): CA 58.254 58.254 58.211 0.043 RESID 68 (R): CB 29.605 29.605 29.775 -0.170 RESID 68 (R): H 7.117 7.117 7.423 -0.306 RESID 69 (L): N 116.573 116.573 121.410 -4.837 RESID 69 (L): HA 3.847 3.847 4.239 -0.392 RESID 69 (L): CA 56.861 56.861 56.831 0.030 RESID 69 (L): CB 42.950 42.950 41.997 0.953 RESID 69 (L): H 7.360 7.360 7.526 -0.166 RESID 70 (M): N 115.874 115.874 116.315 -0.441 RESID 70 (M): HA 3.823 3.823 3.817 0.006 RESID 70 (M): CA 59.195 59.195 57.876 1.319 RESID 70 (M): CB 32.315 32.315 31.708 0.607 RESID 70 (M): H 8.769 8.769 8.229 0.540 RESID 71 (Q): N 114.286 114.286 117.662 -3.376 RESID 71 (Q): HA 4.416 4.416 3.970 0.446 RESID 71 (Q): CA 56.527 56.527 58.710 -2.183 RESID 71 (Q): CB 27.446 27.446 28.191 -0.745 RESID 71 (Q): H 7.522 7.522 7.721 -0.199 RESID 72 (Q): N 117.645 117.645 115.723 1.922 RESID 72 (Q): HA 4.198 4.198 4.067 0.131 RESID 72 (Q): CA 56.549 56.549 56.750 -0.201 RESID 72 (Q): CB 28.824 28.824 28.491 0.333 RESID 72 (Q): H 7.279 7.279 7.491 -0.212 RESID 73 (S): N 113.600 113.600 115.974 -2.374 RESID 73 (S): HA 4.504 4.504 4.493 0.011 RESID 73 (S): CA 57.600 57.600 57.606 -0.006 RESID 73 (S): CB 63.542 63.542 64.868 -1.326 RESID 73 (S): H 7.588 7.588 7.460 0.128 RESID 74 (V): N 121.652 121.652 118.288 3.364 RESID 74 (V): HA 4.136 4.136 4.203 -0.067 RESID 74 (V): CA 62.985 62.985 62.130 0.855 RESID 74 (V): CB 31.797 31.797 32.030 -0.233 RESID 74 (V): H 8.300 8.300 8.204 0.096 RESID 75 (E): N 120.481 120.481 121.503 -1.022 RESID 75 (E): HA 4.415 4.415 4.343 0.072 RESID 75 (E): CA 56.061 56.061 56.979 -0.918 RESID 75 (E): CB 29.153 29.153 29.955 -0.802 RESID 75 (E): H 8.486 8.486 8.390 0.096 RESID 76 (S): HA 4.498 4.498 4.204 0.294 RESID 76 (S): CA 59.426 59.426 60.948 -1.522 RESID 76 (S): CB 64.071 64.071 63.186 0.885 RESID 76 (S): H 8.142 8.142 8.880 -0.738 RESID 77 (V): N 122.712 122.712 121.650 1.062 RESID 77 (V): HA 4.036 4.036 3.715 0.321 RESID 77 (V): CA 64.600 64.600 65.295 -0.695 RESID 77 (V): CB 30.843 30.843 31.068 -0.225 RESID 77 (V): H 8.750 8.750 8.121 0.629 RESID 78 (W): N 121.247 121.247 119.409 1.838 RESID 78 (W): HA 4.507 4.507 4.345 0.162 RESID 78 (W): CA 59.753 59.753 60.596 -0.843 RESID 78 (W): CB 29.332 29.332 29.347 -0.015 RESID 78 (W): H 7.837 7.837 7.339 0.498 RESID 79 (N): N 119.032 119.032 117.822 1.210 RESID 79 (N): HA 4.382 4.382 4.533 -0.151 RESID 79 (N): CA 57.406 57.406 56.901 0.505 RESID 79 (N): CB 38.813 38.813 38.498 0.315 RESID 79 (N): H 7.856 7.856 7.965 -0.109 RESID 80 (M): N 117.280 117.280 117.988 -0.708 RESID 80 (M): HA 4.383 4.383 4.406 -0.023 RESID 80 (M): CA 58.111 58.111 59.007 -0.896 RESID 80 (M): CB 32.350 32.350 32.703 -0.353 RESID 80 (M): H 7.765 7.765 8.758 -0.993 RESID 81 (A): N 123.582 123.582 123.450 0.132 RESID 81 (A): HA 4.220 4.220 4.132 0.088 RESID 81 (A): CA 54.997 54.997 55.246 -0.249 RESID 81 (A): CB 17.615 17.615 17.981 -0.366 RESID 81 (A): H 8.019 8.019 7.797 0.222 RESID 82 (F): N 117.853 117.853 119.300 -1.447 RESID 82 (F): HA 4.201 4.201 4.296 -0.095 RESID 82 (F): CA 62.679 62.679 60.413 2.266 RESID 82 (F): CB 38.078 38.078 38.985 -0.907 RESID 82 (F): H 8.455 8.455 8.693 -0.238 RESID 83 (D): N 118.244 118.244 119.391 -1.147 RESID 83 (D): HA 4.250 4.250 3.944 0.306 RESID 83 (D): CA 57.602 57.602 57.335 0.267 RESID 83 (D): CB 40.117 40.117 40.245 -0.128 RESID 83 (D): H 7.615 7.615 7.969 -0.354 RESID 84 (F): N 120.090 120.090 120.608 -0.518 RESID 84 (F): HA 4.319 4.319 4.255 0.064 RESID 84 (F): CA 61.110 61.110 61.384 -0.274 RESID 84 (F): CB 39.225 39.225 39.681 -0.456 RESID 84 (F): H 7.849 7.849 7.630 0.219 RESID 85 (I): N 122.915 122.915 120.154 2.761 RESID 85 (I): HA 3.372 3.372 3.650 -0.278 RESID 85 (I): CA 65.864 65.864 66.071 -0.207 RESID 85 (I): CB 38.422 38.422 38.044 0.378 RESID 85 (I): H 8.687 8.687 8.716 -0.029 RESID 86 (L): N 119.481 119.481 117.741 1.740 RESID 86 (L): HA 3.715 3.715 3.925 -0.210 RESID 86 (L): CA 57.875 57.875 58.359 -0.484 RESID 86 (L): CB 40.602 40.602 40.758 -0.156 RESID 86 (L): H 8.682 8.682 8.306 0.376 RESID 87 (D): N 118.290 118.290 119.052 -0.762 RESID 87 (D): HA 4.255 4.255 4.215 0.040 RESID 87 (D): CA 57.604 57.604 57.257 0.347 RESID 87 (D): CB 40.580 40.580 40.530 0.050 RESID 87 (D): H 8.301 8.301 7.699 0.602 RESID 88 (N): N 115.606 115.606 117.974 -2.368 RESID 88 (N): HA 4.139 4.139 4.341 -0.202 RESID 88 (N): CA 57.067 57.067 56.192 0.875 RESID 88 (N): CB 39.734 39.734 38.958 0.776 RESID 88 (N): H 7.421 7.421 7.920 -0.499 RESID 89 (V): N 120.092 120.092 117.177 2.915 RESID 89 (V): HA 3.421 3.421 3.822 -0.401 RESID 89 (V): CA 66.777 66.777 65.639 1.138 RESID 89 (V): CB 31.592 31.592 31.654 -0.062 RESID 89 (V): H 8.367 8.367 7.769 0.598 RESID 90 (Q): N 118.315 118.315 118.262 0.053 RESID 90 (Q): HA 4.427 4.427 4.100 0.327 RESID 90 (Q): CA 58.918 58.918 58.347 0.570 RESID 90 (Q): CB 28.471 28.471 28.752 -0.281 RESID 90 (Q): H 8.780 8.780 8.106 0.674 RESID 91 (V): N 118.757 118.757 120.413 -1.656 RESID 91 (V): HA 3.720 3.720 3.652 0.068 RESID 91 (V): CA 66.303 66.303 66.397 -0.094 RESID 91 (V): CB 31.641 31.641 31.904 -0.263 RESID 91 (V): H 7.640 7.640 7.895 -0.255 RESID 92 (V): N 120.289 120.289 119.971 0.318 RESID 92 (V): HA 3.728 3.728 3.717 0.011 RESID 92 (V): CA 66.270 66.270 66.136 0.134 RESID 92 (V): CB 31.354 31.354 31.726 -0.372 RESID 92 (V): H 7.382 7.382 7.751 -0.369 RESID 93 (L): N 123.817 123.817 117.138 6.679 RESID 93 (L): HA 4.038 4.038 4.312 -0.274 RESID 93 (L): CA 58.777 58.777 57.882 0.895 RESID 93 (L): CB 41.790 41.790 41.388 0.402 RESID 93 (L): H 8.813 8.813 7.446 1.367 RESID 94 (Q): N 119.660 119.660 119.546 0.114 RESID 94 (Q): HA 3.990 3.990 4.282 -0.292 RESID 94 (Q): CA 58.977 58.977 58.564 0.413 RESID 94 (Q): CB 28.270 28.270 28.456 -0.186 RESID 94 (Q): H 8.469 8.469 7.808 0.661 RESID 95 (Q): N 117.593 117.593 116.941 0.652 RESID 95 (Q): HA 4.068 4.068 4.149 -0.081 RESID 95 (Q): CA 57.991 57.991 58.161 -0.170 RESID 95 (Q): CB 28.548 28.548 28.767 -0.219 RESID 95 (Q): H 8.088 8.088 7.673 0.415 RESID 96 (T): N 113.065 113.065 112.056 1.009 RESID 96 (T): HA 4.003 4.003 4.120 -0.117 RESID 96 (T): CA 64.857 64.857 64.274 0.583 RESID 96 (T): CB 69.618 69.618 69.364 0.254 RESID 96 (T): H 7.970 7.970 7.667 0.303 RESID 97 (Y): N 118.178 118.178 118.581 -0.403 RESID 97 (Y): HA 4.717 4.717 4.522 0.195 RESID 97 (Y): CA 58.312 58.312 59.746 -1.434 RESID 97 (Y): CB 40.223 40.223 39.833 0.390 RESID 97 (Y): H 8.438 8.438 8.384 0.054 RESID 98 (G): N 109.735 109.735 104.199 5.536 RESID 98 (G): CA 45.908 45.908 45.015 0.893 RESID 98 (G): H 8.014 8.014 8.093 -0.079 RESID 99 (S): N 114.137 114.137 114.431 -0.294 RESID 99 (S): HA 4.642 4.642 4.759 -0.117 RESID 99 (S): CA 57.226 57.226 56.470 0.756 RESID 99 (S): CB 64.294 64.294 64.238 0.056 RESID 99 (S): H 7.666 7.666 8.035 -0.369 RESID 100 (T): N 110.514 110.514 111.814 -1.300 RESID 100 (T): HA 4.424 4.424 4.509 -0.085 RESID 100 (T): CA 60.964 60.964 60.360 0.604 RESID 100 (T): CB 70.303 70.303 71.447 -1.144 RESID 100 (T): H 7.899 7.899 8.074 -0.175 RESID 101 (L): N 124.047 124.047 121.279 2.768 RESID 101 (L): HA 4.313 4.313 4.441 -0.128 RESID 101 (L): CA 54.930 54.930 54.269 0.661 RESID 101 (L): CB 42.501 42.501 43.084 -0.583 RESID 101 (L): H 8.847 8.847 8.450 0.397 RESID 102 (K): N 124.883 124.883 121.221 3.662 RESID 102 (K): HA 4.415 4.415 4.353 0.062 RESID 102 (K): CA 55.588 55.588 55.974 -0.386 RESID 102 (K): CB 32.596 32.596 32.793 -0.197 RESID 102 (K): H 8.578 8.578 8.355 0.223 RESID 103 (V): N 122.753 122.753 126.721 -3.968 RESID 103 (V): HA 4.237 4.237 4.410 -0.173 RESID 103 (V): CA 61.956 61.956 62.235 -0.279 RESID 103 (V): CB 32.747 32.747 31.940 0.807 RESID 103 (V): H 8.348 8.348 8.530 -0.182 N HA C CA CB H RESID 10 (P): ----- -0.098 ----- 0.896 -0.668 ----- RESID 11 (N): -0.739 0.022 ----- 0.031 0.326 0.019 RESID 12 (L): -2.377 -0.240 ----- 0.955 -0.978 0.344 RESID 13 (A): -2.729 0.038 ----- 0.054 -0.158 -0.143 RESID 14 (G): 2.170 ----- ----- 0.348 ----- -0.500 RESID 15 (A): 2.216 0.312 ----- -0.208 2.212 -0.137 RESID 16 (V): 4.378 0.072 ----- -2.013 0.742 -0.140 RESID 17 (E): 5.645 -0.181 ----- 2.703 -1.802 0.710 RESID 18 (F): ----- 0.092 ----- 0.412 -0.628 ----- RESID 19 (S): -0.862 -0.200 ----- 0.344 -0.622 0.588 RESID 20 (D): -1.085 -0.125 ----- 0.189 -0.214 -0.669 RESID 21 (V): ----- -0.379 ----- 0.360 0.089 ----- RESID 22 (K): ----- -0.496 ----- 0.984 0.011 ----- RESID 23 (T): -1.514 -0.347 ----- 0.335 -0.134 -0.003 RESID 24 (L): ----- -0.230 ----- -0.139 1.110 0.036 RESID 25 (L): -1.864 -0.008 ----- -0.079 0.946 0.647 RESID 26 (K): -0.980 -0.097 ----- 1.008 -0.503 0.180 RESID 27 (E): 0.613 -0.307 ----- 0.820 -0.676 -0.196 RESID 28 (W): 1.129 -0.018 ----- -1.441 -0.480 0.085 RESID 29 (I): -2.010 -0.813 ----- -0.119 0.006 0.690 RESID 30 (T): -7.180 -0.062 ----- -1.096 0.921 -0.049 RESID 31 (T): -2.801 0.357 ----- -1.423 1.415 -0.300 RESID 32 (I): 2.230 0.181 ----- -0.229 -1.383 0.401 RESID 33 (S): 2.710 -0.179 ----- 0.769 -1.383 -0.228 RESID 34 (D): ----- -0.144 ----- -0.527 -0.434 -0.313 RESID 35 (P): ----- -0.283 ----- -0.770 -1.047 ----- RESID 36 (M): 3.951 -0.193 ----- -0.034 -2.343 0.969 RESID 37 (E): 5.109 -0.124 ----- 0.837 0.558 0.134 RESID 38 (E): -1.773 -0.053 ----- 0.755 0.444 0.604 RESID 39 (D): -1.267 -0.014 ----- 0.400 0.318 -0.907 RESID 40 (I): 0.836 -0.119 ----- 0.816 -0.589 0.279 RESID 41 (L): -0.998 0.041 ----- 0.161 -0.478 1.163 RESID 42 (Q): 0.477 0.115 ----- 0.545 0.309 -0.138 RESID 43 (V): 5.208 0.056 ----- 0.820 0.508 0.350 RESID 44 (V): 0.377 -0.345 ----- 1.693 0.569 0.943 RESID 45 (R): 0.538 0.120 ----- -0.562 0.046 0.703 RESID 46 (Y): -0.939 0.274 ----- -0.287 0.605 0.247 RESID 47 (C): -2.276 0.044 ----- 0.668 -0.073 0.341 RESID 48 (T): -1.602 -0.183 ----- 0.384 -0.336 0.395 RESID 49 (D): 5.405 -0.095 ----- 0.868 -1.316 0.608 RESID 50 (L): ----- -0.013 ----- 0.560 -0.555 ----- RESID 51 (I): 1.960 -0.303 ----- 1.461 0.203 0.287 RESID 52 (E): 5.387 -0.180 ----- 1.318 -0.206 0.429 RESID 53 (E): -0.017 -0.150 ----- 0.043 0.098 0.036 RESID 54 (K): 2.337 -0.302 ----- -0.693 -0.360 0.619 RESID 55 (D): 3.300 0.261 ----- -1.835 -1.626 0.181 RESID 56 (L): 1.765 -0.362 ----- 0.824 -0.258 -0.387 RESID 57 (E): 0.844 0.139 ----- -0.372 0.327 0.167 RESID 58 (K): 2.327 -0.246 ----- 1.751 0.497 0.138 RESID 59 (L): -4.016 -0.124 ----- 0.018 -0.077 -0.080 RESID 60 (D): -0.984 -0.026 ----- 0.285 1.307 -0.241 RESID 61 (L): -1.640 -0.212 ----- 0.900 0.249 0.246 RESID 62 (V): 1.572 -0.008 ----- 0.940 0.723 1.409 RESID 63 (I): 3.443 0.146 ----- -0.650 -1.050 0.394 RESID 64 (K): 0.077 -0.237 ----- 0.915 0.446 0.604 RESID 65 (Y): -0.131 -0.017 ----- 1.035 0.075 0.650 RESID 66 (M): -1.939 -0.324 ----- 1.096 0.288 -0.029 RESID 67 (K): 1.853 -0.437 ----- 0.874 0.965 0.442 RESID 68 (R): -2.034 -0.243 ----- 0.043 -0.170 -0.306 RESID 69 (L): -4.837 -0.392 ----- 0.030 0.953 -0.166 RESID 70 (M): -0.441 0.006 ----- 1.319 0.607 0.540 RESID 71 (Q): -3.376 0.446 ----- -2.183 -0.745 -0.199 RESID 72 (Q): 1.922 0.131 ----- -0.201 0.333 -0.212 RESID 73 (S): -2.374 0.011 ----- -0.006 -1.326 0.128 RESID 74 (V): 3.364 -0.067 ----- 0.855 -0.233 0.096 RESID 75 (E): -1.022 0.072 ----- -0.918 -0.802 0.096 RESID 76 (S): ----- 0.294 ----- -1.522 0.885 -0.738 RESID 77 (V): 1.062 0.321 ----- -0.695 -0.225 0.629 RESID 78 (W): 1.838 0.162 ----- -0.843 -0.015 0.498 RESID 79 (N): 1.210 -0.151 ----- 0.505 0.315 -0.109 RESID 80 (M): -0.708 -0.023 ----- -0.896 -0.353 -0.993 RESID 81 (A): 0.132 0.088 ----- -0.249 -0.366 0.222 RESID 82 (F): -1.447 -0.095 ----- 2.266 -0.907 -0.238 RESID 83 (D): -1.147 0.306 ----- 0.267 -0.128 -0.354 RESID 84 (F): -0.518 0.064 ----- -0.274 -0.456 0.219 RESID 85 (I): 2.761 -0.278 ----- -0.207 0.378 -0.029 RESID 86 (L): 1.740 -0.210 ----- -0.484 -0.156 0.376 RESID 87 (D): -0.762 0.040 ----- 0.347 0.050 0.602 RESID 88 (N): -2.368 -0.202 ----- 0.875 0.776 -0.499 RESID 89 (V): 2.915 -0.401 ----- 1.138 -0.062 0.598 RESID 90 (Q): 0.053 0.327 ----- 0.570 -0.281 0.674 RESID 91 (V): -1.656 0.068 ----- -0.094 -0.263 -0.255 RESID 92 (V): 0.318 0.011 ----- 0.134 -0.372 -0.369 RESID 93 (L): 6.679 -0.274 ----- 0.895 0.402 1.367 RESID 94 (Q): 0.114 -0.292 ----- 0.413 -0.186 0.661 RESID 95 (Q): 0.652 -0.081 ----- -0.170 -0.219 0.415 RESID 96 (T): 1.009 -0.117 ----- 0.583 0.254 0.303 RESID 97 (Y): -0.403 0.195 ----- -1.434 0.390 0.054 RESID 98 (G): 5.536 ----- ----- 0.893 ----- -0.079 RESID 99 (S): -0.294 -0.117 ----- 0.756 0.056 -0.369 RESID 100 (T): -1.300 -0.085 ----- 0.604 -1.144 -0.175 RESID 101 (L): 2.768 -0.128 ----- 0.661 -0.583 0.397 RESID 102 (K): 3.662 0.062 ----- -0.386 -0.197 0.223 RESID 103 (V): -3.968 -0.173 ----- -0.279 0.807 -0.182 DATA CS_STAT_INFO N RMS: 2.618 ppm Count: 86 Average Difference: -0.398 +/- 2.603 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 97 Average Difference: 0.060 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 95 Average Difference: -0.197 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.738 ppm Count: 93 Average Difference: 0.082 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 89 Average Difference: -0.161 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 124.487 -1.142 RESID 9 (A): HA 4.549 4.549 4.736 -0.187 RESID 9 (A): CA 50.151 50.151 51.141 -0.990 RESID 9 (A): CB 18.185 18.185 18.732 -0.547 RESID 9 (A): H 7.992 7.992 8.237 -0.245 RESID 10 (P): HA 4.299 4.299 4.413 -0.114 RESID 10 (P): CA 62.937 62.937 61.885 1.052 RESID 10 (P): CB 31.902 31.902 32.301 -0.399 RESID 11 (N): N 117.877 117.877 118.469 -0.592 RESID 11 (N): HA 4.646 4.646 4.547 0.099 RESID 11 (N): CA 53.077 53.077 53.474 -0.397 RESID 11 (N): CB 38.590 38.590 37.541 1.049 RESID 11 (N): H 8.467 8.467 8.395 0.072 RESID 12 (L): N 122.874 122.874 124.070 -1.196 RESID 12 (L): HA 4.290 4.290 4.540 -0.250 RESID 12 (L): CA 55.170 55.170 54.204 0.966 RESID 12 (L): CB 42.131 42.131 43.332 -1.201 RESID 12 (L): H 8.196 8.196 8.204 -0.008 RESID 13 (A): N 123.854 123.854 127.200 -3.346 RESID 13 (A): HA 4.243 4.243 4.134 0.109 RESID 13 (A): CA 52.672 52.672 53.838 -1.166 RESID 13 (A): CB 18.923 18.923 18.957 -0.034 RESID 13 (A): H 8.214 8.214 8.579 -0.365 RESID 14 (G): N 107.993 107.993 105.006 2.987 RESID 14 (G): CA 44.989 44.989 44.513 0.476 RESID 14 (G): H 8.246 8.246 7.919 0.327 RESID 15 (A): N 123.594 123.594 122.008 1.586 RESID 15 (A): HA 4.330 4.330 4.114 0.216 RESID 15 (A): CA 52.147 52.147 52.336 -0.189 RESID 15 (A): CB 18.941 18.941 17.214 1.727 RESID 15 (A): H 8.017 8.017 7.825 0.192 RESID 16 (V): N 119.010 119.010 112.502 6.508 RESID 16 (V): HA 4.036 4.036 3.975 0.061 RESID 16 (V): CA 62.127 62.127 64.490 -2.362 RESID 16 (V): CB 32.727 32.727 31.855 0.872 RESID 16 (V): H 8.060 8.060 8.089 -0.029 RESID 17 (E): N 124.211 124.211 119.570 4.641 RESID 17 (E): HA 4.429 4.429 4.438 -0.009 RESID 17 (E): CA 57.429 57.429 54.927 2.502 RESID 17 (E): CB 29.421 29.421 31.136 -1.715 RESID 17 (E): H 8.436 8.436 7.765 0.671 RESID 18 (F): HA 4.291 4.291 4.238 0.053 RESID 18 (F): CA 60.955 60.955 60.432 0.523 RESID 18 (F): CB 38.464 38.464 39.265 -0.801 RESID 19 (S): N 112.147 112.147 113.360 -1.213 RESID 19 (S): HA 3.659 3.659 3.847 -0.188 RESID 19 (S): CA 61.576 61.576 61.203 0.373 RESID 19 (S): CB 61.649 61.649 62.253 -0.604 RESID 19 (S): H 8.871 8.871 8.358 0.513 RESID 20 (D): N 120.916 120.916 121.697 -0.781 RESID 20 (D): HA 4.492 4.492 4.496 -0.004 RESID 20 (D): CA 56.696 56.696 57.122 -0.426 RESID 20 (D): CB 40.543 40.543 40.925 -0.382 RESID 20 (D): H 7.019 7.019 7.659 -0.640 RESID 21 (V): HA 3.224 3.224 3.550 -0.326 RESID 21 (V): CA 66.801 66.801 66.051 0.750 RESID 21 (V): CB 31.741 31.741 31.010 0.731 RESID 22 (K): HA 3.435 3.435 3.924 -0.489 RESID 22 (K): CA 60.282 60.282 60.343 -0.060 RESID 22 (K): CB 31.283 31.283 31.617 -0.334 RESID 23 (T): N 116.224 116.224 116.477 -0.253 RESID 23 (T): HA 3.796 3.796 4.098 -0.302 RESID 23 (T): CA 66.591 66.591 67.243 -0.652 RESID 23 (T): CB 68.361 68.361 68.859 -0.498 RESID 23 (T): H 7.391 7.391 7.457 -0.066 RESID 24 (L): HA 4.022 4.022 4.024 -0.002 RESID 24 (L): CA 57.911 57.911 58.226 -0.315 RESID 24 (L): CB 42.110 42.110 41.901 0.208 RESID 24 (L): H 7.699 7.699 8.511 -0.812 RESID 25 (L): N 118.389 118.389 119.631 -1.242 RESID 25 (L): HA 4.135 4.135 4.182 -0.047 RESID 25 (L): CA 57.864 57.864 58.061 -0.197 RESID 25 (L): CB 42.653 42.653 41.973 0.680 RESID 25 (L): H 8.331 8.331 8.436 -0.105 RESID 26 (K): N 118.433 118.433 118.634 -0.201 RESID 26 (K): HA 3.833 3.833 3.831 0.002 RESID 26 (K): CA 60.095 60.095 59.617 0.478 RESID 26 (K): CB 31.623 31.623 31.969 -0.346 RESID 26 (K): H 8.464 8.464 8.381 0.083 RESID 27 (E): N 120.838 120.838 119.445 1.393 RESID 27 (E): HA 3.945 3.945 4.277 -0.332 RESID 27 (E): CA 59.509 59.509 59.190 0.319 RESID 27 (E): CB 29.199 29.199 29.725 -0.526 RESID 27 (E): H 8.246 8.246 8.335 -0.089 RESID 28 (W): N 122.200 122.200 121.510 0.690 RESID 28 (W): HA 4.597 4.597 4.616 -0.019 RESID 28 (W): CA 59.443 59.443 60.525 -1.082 RESID 28 (W): CB 29.083 29.083 29.482 -0.399 RESID 28 (W): H 8.143 8.143 8.022 0.121 RESID 29 (I): N 114.954 114.954 116.741 -1.787 RESID 29 (I): HA 2.742 2.742 3.385 -0.643 RESID 29 (I): CA 62.759 62.759 62.881 -0.122 RESID 29 (I): CB 37.992 37.992 38.175 -0.182 RESID 29 (I): H 7.999 7.999 7.696 0.303 RESID 30 (T): N 106.869 106.869 113.598 -6.729 RESID 30 (T): HA 4.117 4.117 4.191 -0.074 RESID 30 (T): CA 63.447 63.447 64.482 -1.035 RESID 30 (T): CB 70.045 70.045 69.151 0.894 RESID 30 (T): H 7.622 7.622 7.838 -0.216 RESID 31 (T): N 111.890 111.890 115.023 -3.133 RESID 31 (T): HA 4.503 4.503 4.147 0.356 RESID 31 (T): CA 63.231 63.231 64.507 -1.276 RESID 31 (T): CB 70.556 70.556 69.169 1.387 RESID 31 (T): H 7.588 7.588 8.139 -0.551 RESID 32 (I): N 123.663 123.663 122.130 1.533 RESID 32 (I): HA 4.499 4.499 4.326 0.173 RESID 32 (I): CA 59.426 59.426 60.005 -0.579 RESID 32 (I): CB 37.378 37.378 37.706 -0.328 RESID 32 (I): H 7.929 7.929 7.502 0.427 RESID 33 (S): N 119.544 119.544 118.952 0.592 RESID 33 (S): HA 4.523 4.523 4.751 -0.228 RESID 33 (S): CA 59.189 59.189 59.358 -0.169 RESID 33 (S): CB 63.838 63.838 65.055 -1.217 RESID 33 (S): H 8.418 8.418 8.632 -0.214 RESID 34 (D): HA 4.821 4.821 4.818 0.003 RESID 34 (D): CA 51.168 51.168 52.241 -1.073 RESID 34 (D): CB 41.139 41.139 42.014 -0.875 RESID 34 (D): H 7.730 7.730 7.927 -0.197 RESID 35 (P): HA 4.167 4.167 4.520 -0.353 RESID 35 (P): CA 62.085 62.085 62.951 -0.866 RESID 35 (P): CB 31.767 31.767 33.180 -1.413 RESID 36 (M): N 121.309 121.309 117.121 4.188 RESID 36 (M): HA 4.565 4.565 4.803 -0.238 RESID 36 (M): CA 53.867 53.867 53.833 0.034 RESID 36 (M): CB 32.411 32.411 35.479 -3.068 RESID 36 (M): H 9.165 9.165 8.860 0.305 RESID 37 (E): N 125.284 125.284 119.979 5.305 RESID 37 (E): HA 3.744 3.744 3.928 -0.184 RESID 37 (E): CA 60.307 60.307 59.627 0.680 RESID 37 (E): CB 29.448 29.448 28.764 0.684 RESID 37 (E): H 9.034 9.034 8.920 0.114 RESID 38 (E): N 116.000 116.000 117.916 -1.916 RESID 38 (E): HA 4.003 4.003 4.063 -0.060 RESID 38 (E): CA 59.588 59.588 59.048 0.540 RESID 38 (E): CB 29.280 29.280 28.810 0.470 RESID 38 (E): H 9.356 9.356 8.908 0.448 RESID 39 (D): N 118.974 118.974 121.111 -2.137 RESID 39 (D): HA 4.493 4.493 4.381 0.112 RESID 39 (D): CA 57.231 57.231 57.683 -0.452 RESID 39 (D): CB 41.226 41.226 40.820 0.406 RESID 39 (D): H 7.169 7.169 8.019 -0.850 RESID 40 (I): N 120.269 120.269 119.732 0.537 RESID 40 (I): HA 3.845 3.845 3.941 -0.096 RESID 40 (I): CA 65.345 65.345 65.039 0.306 RESID 40 (I): CB 37.500 37.500 38.028 -0.528 RESID 40 (I): H 7.766 7.766 7.480 0.286 RESID 41 (L): N 118.715 118.715 119.666 -0.951 RESID 41 (L): HA 4.131 4.131 4.070 0.061 RESID 41 (L): CA 57.835 57.835 57.379 0.456 RESID 41 (L): CB 40.819 40.819 41.372 -0.553 RESID 41 (L): H 8.726 8.726 8.316 0.410 RESID 42 (Q): N 119.539 119.539 118.951 0.588 RESID 42 (Q): HA 4.177 4.177 4.067 0.110 RESID 42 (Q): CA 59.241 59.241 58.954 0.287 RESID 42 (Q): CB 28.518 28.518 28.544 -0.026 RESID 42 (Q): H 7.768 7.768 7.823 -0.055 RESID 43 (V): N 121.194 121.194 115.739 5.455 RESID 43 (V): HA 3.787 3.787 3.767 0.020 RESID 43 (V): CA 66.760 66.760 66.148 0.612 RESID 43 (V): CB 31.423 31.423 31.154 0.269 RESID 43 (V): H 7.712 7.712 7.558 0.154 RESID 44 (V): N 120.876 120.876 120.337 0.539 RESID 44 (V): HA 3.422 3.422 3.871 -0.449 RESID 44 (V): CA 67.910 67.910 65.720 2.190 RESID 44 (V): CB 31.392 31.392 30.602 0.790 RESID 44 (V): H 8.232 8.232 7.549 0.683 RESID 45 (R): N 120.934 120.934 121.648 -0.714 RESID 45 (R): HA 4.148 4.148 4.091 0.057 RESID 45 (R): CA 58.593 58.593 58.371 0.222 RESID 45 (R): CB 29.608 29.608 29.498 0.110 RESID 45 (R): H 8.489 8.489 7.720 0.769 RESID 46 (Y): N 120.548 120.548 120.793 -0.245 RESID 46 (Y): HA 4.547 4.547 4.286 0.261 RESID 46 (Y): CA 60.926 60.926 61.413 -0.487 RESID 46 (Y): CB 38.447 38.447 38.428 0.019 RESID 46 (Y): H 7.870 7.870 7.854 0.016 RESID 47 (C): N 115.132 115.132 117.140 -2.008 RESID 47 (C): HA 3.738 3.738 3.812 -0.074 RESID 47 (C): CA 64.313 64.313 63.348 0.965 RESID 47 (C): CB 27.744 27.744 27.415 0.329 RESID 47 (C): H 8.109 8.109 7.846 0.263 RESID 48 (T): N 114.153 114.153 115.921 -1.768 RESID 48 (T): HA 3.877 3.877 4.035 -0.158 RESID 48 (T): CA 66.755 66.755 67.197 -0.442 RESID 48 (T): CB 67.593 67.593 68.290 -0.697 RESID 48 (T): H 8.776 8.776 8.130 0.646 RESID 49 (D): N 126.528 126.528 121.017 5.511 RESID 49 (D): HA 4.425 4.425 4.531 -0.106 RESID 49 (D): CA 57.688 57.688 56.235 1.453 RESID 49 (D): CB 39.249 39.249 40.921 -1.672 RESID 49 (D): H 8.697 8.697 7.660 1.037 RESID 50 (L): HA 3.924 3.924 3.935 -0.011 RESID 50 (L): CA 58.157 58.157 57.391 0.766 RESID 50 (L): CB 41.408 41.408 42.042 -0.634 RESID 51 (I): N 118.832 118.832 117.041 1.791 RESID 51 (I): HA 3.417 3.417 3.743 -0.326 RESID 51 (I): CA 66.261 66.261 65.131 1.130 RESID 51 (I): CB 37.691 37.691 37.407 0.284 RESID 51 (I): H 7.639 7.639 7.514 0.125 RESID 52 (E): N 123.247 123.247 119.396 3.851 RESID 52 (E): HA 4.001 4.001 4.158 -0.157 RESID 52 (E): CA 59.592 59.592 58.664 0.928 RESID 52 (E): CB 29.068 29.068 29.176 -0.108 RESID 52 (E): H 8.506 8.506 8.231 0.275 RESID 53 (E): N 116.384 116.384 116.257 0.127 RESID 53 (E): HA 4.294 4.294 4.447 -0.153 RESID 53 (E): CA 55.907 55.907 55.772 0.135 RESID 53 (E): CB 29.710 29.710 29.705 0.005 RESID 53 (E): H 7.716 7.716 7.544 0.172 RESID 54 (K): N 116.934 116.934 114.601 2.333 RESID 54 (K): HA 3.662 3.662 3.969 -0.307 RESID 54 (K): CA 57.278 57.278 58.093 -0.815 RESID 54 (K): CB 29.785 29.785 30.209 -0.424 RESID 54 (K): H 8.089 8.089 7.516 0.573 RESID 55 (D): N 122.549 122.549 118.908 3.641 RESID 55 (D): HA 5.058 5.058 4.786 0.272 RESID 55 (D): CA 51.306 51.306 53.990 -2.684 RESID 55 (D): CB 38.856 38.856 40.026 -1.170 RESID 55 (D): H 8.497 8.497 8.465 0.032 RESID 56 (L): N 119.627 119.627 116.676 2.951 RESID 56 (L): HA 3.901 3.901 4.351 -0.450 RESID 56 (L): CA 56.528 56.528 55.333 1.195 RESID 56 (L): CB 40.034 40.034 40.332 -0.298 RESID 56 (L): H 7.578 7.578 7.864 -0.286 RESID 57 (E): N 121.433 121.433 121.314 0.119 RESID 57 (E): HA 4.041 4.041 3.871 0.170 RESID 57 (E): CA 59.321 59.321 59.854 -0.533 RESID 57 (E): CB 29.229 29.229 28.892 0.337 RESID 57 (E): H 8.614 8.614 8.438 0.176 RESID 58 (K): N 119.832 119.832 117.988 1.844 RESID 58 (K): HA 3.760 3.760 3.873 -0.113 RESID 58 (K): CA 59.273 59.273 58.009 1.264 RESID 58 (K): CB 32.370 32.370 32.018 0.352 RESID 58 (K): H 7.527 7.527 7.686 -0.159 RESID 59 (L): N 117.844 117.844 121.746 -3.902 RESID 59 (L): HA 3.912 3.912 3.958 -0.046 RESID 59 (L): CA 57.865 57.865 57.874 -0.009 RESID 59 (L): CB 41.382 41.382 41.441 -0.058 RESID 59 (L): H 7.570 7.570 7.567 0.003 RESID 60 (D): N 117.630 117.630 118.310 -0.680 RESID 60 (D): HA 4.273 4.273 4.298 -0.025 RESID 60 (D): CA 57.695 57.695 57.098 0.597 RESID 60 (D): CB 42.074 42.074 40.693 1.381 RESID 60 (D): H 7.849 7.849 8.093 -0.244 RESID 61 (L): N 116.500 116.500 118.297 -1.797 RESID 61 (L): HA 3.924 3.924 4.114 -0.190 RESID 61 (L): CA 57.886 57.886 56.766 1.120 RESID 61 (L): CB 41.825 41.825 41.620 0.205 RESID 61 (L): H 7.484 7.484 7.303 0.181 RESID 62 (V): N 120.681 120.681 119.345 1.336 RESID 62 (V): HA 3.963 3.963 3.960 0.003 RESID 62 (V): CA 66.843 66.843 66.217 0.626 RESID 62 (V): CB 31.954 31.954 31.229 0.725 RESID 62 (V): H 8.682 8.682 7.308 1.374 RESID 63 (I): N 122.448 122.448 117.982 4.466 RESID 63 (I): HA 3.995 3.995 3.850 0.145 RESID 63 (I): CA 63.777 63.777 63.844 -0.067 RESID 63 (I): CB 35.707 35.707 36.267 -0.560 RESID 63 (I): H 8.824 8.824 8.104 0.720 RESID 64 (K): N 118.898 118.898 118.758 0.140 RESID 64 (K): HA 3.889 3.889 4.133 -0.244 RESID 64 (K): CA 60.416 60.416 59.173 1.243 RESID 64 (K): CB 32.563 32.563 32.232 0.331 RESID 64 (K): H 8.368 8.368 7.632 0.736 RESID 65 (Y): N 121.217 121.217 121.503 -0.286 RESID 65 (Y): HA 4.330 4.330 4.375 -0.045 RESID 65 (Y): CA 61.779 61.779 60.745 1.034 RESID 65 (Y): CB 38.898 38.898 39.028 -0.130 RESID 65 (Y): H 8.200 8.200 7.859 0.341 RESID 66 (M): N 116.741 116.741 118.380 -1.639 RESID 66 (M): HA 3.682 3.682 4.112 -0.430 RESID 66 (M): CA 60.444 60.444 58.977 1.467 RESID 66 (M): CB 33.627 33.627 33.102 0.525 RESID 66 (M): H 8.681 8.681 8.918 -0.237 RESID 67 (K): N 119.826 119.826 117.897 1.929 RESID 67 (K): HA 2.637 2.637 3.179 -0.542 RESID 67 (K): CA 59.949 59.949 58.623 1.326 RESID 67 (K): CB 32.596 32.596 31.673 0.923 RESID 67 (K): H 8.563 8.563 7.935 0.628 RESID 68 (R): N 116.343 116.343 118.941 -2.598 RESID 68 (R): HA 3.859 3.859 4.087 -0.228 RESID 68 (R): CA 58.254 58.254 58.239 0.015 RESID 68 (R): CB 29.605 29.605 29.821 -0.216 RESID 68 (R): H 7.117 7.117 7.540 -0.423 RESID 69 (L): N 116.573 116.573 120.863 -4.290 RESID 69 (L): HA 3.847 3.847 3.861 -0.014 RESID 69 (L): CA 56.861 56.861 56.996 -0.135 RESID 69 (L): CB 42.950 42.950 41.930 1.020 RESID 69 (L): H 7.360 7.360 7.529 -0.169 RESID 70 (M): N 115.874 115.874 116.534 -0.660 RESID 70 (M): HA 3.823 3.823 3.741 0.082 RESID 70 (M): CA 59.195 59.195 58.675 0.520 RESID 70 (M): CB 32.315 32.315 32.098 0.217 RESID 70 (M): H 8.769 8.769 7.574 1.195 RESID 71 (Q): N 114.286 114.286 117.459 -3.173 RESID 71 (Q): HA 4.416 4.416 3.953 0.463 RESID 71 (Q): CA 56.527 56.527 58.629 -2.102 RESID 71 (Q): CB 27.446 27.446 28.295 -0.849 RESID 71 (Q): H 7.522 7.522 7.725 -0.203 RESID 72 (Q): N 117.645 117.645 115.662 1.983 RESID 72 (Q): HA 4.198 4.198 4.049 0.149 RESID 72 (Q): CA 56.549 56.549 56.766 -0.217 RESID 72 (Q): CB 28.824 28.824 28.260 0.564 RESID 72 (Q): H 7.279 7.279 7.453 -0.174 RESID 73 (S): N 113.600 113.600 114.920 -1.320 RESID 73 (S): HA 4.504 4.504 4.412 0.092 RESID 73 (S): CA 57.600 57.600 57.404 0.196 RESID 73 (S): CB 63.542 63.542 64.473 -0.931 RESID 73 (S): H 7.588 7.588 7.500 0.088 RESID 74 (V): N 121.652 121.652 117.690 3.962 RESID 74 (V): HA 4.136 4.136 4.220 -0.084 RESID 74 (V): CA 62.985 62.985 62.369 0.616 RESID 74 (V): CB 31.797 31.797 32.094 -0.297 RESID 74 (V): H 8.300 8.300 8.258 0.042 RESID 75 (E): N 120.481 120.481 121.453 -0.972 RESID 75 (E): HA 4.415 4.415 4.396 0.019 RESID 75 (E): CA 56.061 56.061 56.464 -0.403 RESID 75 (E): CB 29.153 29.153 29.863 -0.711 RESID 75 (E): H 8.486 8.486 8.362 0.124 RESID 76 (S): HA 4.498 4.498 4.173 0.325 RESID 76 (S): CA 59.426 59.426 61.556 -2.130 RESID 76 (S): CB 64.071 64.071 63.273 0.798 RESID 76 (S): H 8.142 8.142 8.779 -0.637 RESID 77 (V): N 122.712 122.712 121.429 1.283 RESID 77 (V): HA 4.036 4.036 3.699 0.337 RESID 77 (V): CA 64.600 64.600 65.673 -1.073 RESID 77 (V): CB 30.843 30.843 31.701 -0.858 RESID 77 (V): H 8.750 8.750 7.955 0.795 RESID 78 (W): N 121.247 121.247 119.177 2.070 RESID 78 (W): HA 4.507 4.507 4.340 0.167 RESID 78 (W): CA 59.753 59.753 60.712 -0.959 RESID 78 (W): CB 29.332 29.332 29.318 0.014 RESID 78 (W): H 7.837 7.837 7.395 0.442 RESID 79 (N): N 119.032 119.032 117.456 1.576 RESID 79 (N): HA 4.382 4.382 4.482 -0.100 RESID 79 (N): CA 57.406 57.406 56.931 0.475 RESID 79 (N): CB 38.813 38.813 38.453 0.360 RESID 79 (N): H 7.856 7.856 7.950 -0.094 RESID 80 (M): N 117.280 117.280 118.787 -1.507 RESID 80 (M): HA 4.383 4.383 4.324 0.059 RESID 80 (M): CA 58.111 58.111 59.062 -0.951 RESID 80 (M): CB 32.350 32.350 32.621 -0.271 RESID 80 (M): H 7.765 7.765 8.688 -0.923 RESID 81 (A): N 123.582 123.582 122.690 0.892 RESID 81 (A): HA 4.220 4.220 4.122 0.098 RESID 81 (A): CA 54.997 54.997 55.200 -0.203 RESID 81 (A): CB 17.615 17.615 17.977 -0.361 RESID 81 (A): H 8.019 8.019 7.937 0.082 RESID 82 (F): N 117.853 117.853 119.804 -1.951 RESID 82 (F): HA 4.201 4.201 4.291 -0.090 RESID 82 (F): CA 62.679 62.679 60.646 2.033 RESID 82 (F): CB 38.078 38.078 38.976 -0.898 RESID 82 (F): H 8.455 8.455 8.293 0.162 RESID 83 (D): N 118.244 118.244 119.675 -1.431 RESID 83 (D): HA 4.250 4.250 3.960 0.290 RESID 83 (D): CA 57.602 57.602 57.495 0.107 RESID 83 (D): CB 40.117 40.117 40.732 -0.615 RESID 83 (D): H 7.615 7.615 7.873 -0.258 RESID 84 (F): N 120.090 120.090 120.104 -0.014 RESID 84 (F): HA 4.319 4.319 4.281 0.038 RESID 84 (F): CA 61.110 61.110 61.379 -0.269 RESID 84 (F): CB 39.225 39.225 39.645 -0.420 RESID 84 (F): H 7.849 7.849 7.602 0.247 RESID 85 (I): N 122.915 122.915 120.095 2.820 RESID 85 (I): HA 3.372 3.372 3.545 -0.173 RESID 85 (I): CA 65.864 65.864 66.031 -0.167 RESID 85 (I): CB 38.422 38.422 38.012 0.410 RESID 85 (I): H 8.687 8.687 8.656 0.031 RESID 86 (L): N 119.481 119.481 117.301 2.180 RESID 86 (L): HA 3.715 3.715 3.910 -0.195 RESID 86 (L): CA 57.875 57.875 58.572 -0.697 RESID 86 (L): CB 40.602 40.602 40.666 -0.064 RESID 86 (L): H 8.682 8.682 8.282 0.400 RESID 87 (D): N 118.290 118.290 118.687 -0.397 RESID 87 (D): HA 4.255 4.255 4.200 0.055 RESID 87 (D): CA 57.604 57.604 57.071 0.533 RESID 87 (D): CB 40.580 40.580 40.629 -0.049 RESID 87 (D): H 8.301 8.301 7.567 0.734 RESID 88 (N): N 115.606 115.606 117.901 -2.295 RESID 88 (N): HA 4.139 4.139 4.358 -0.219 RESID 88 (N): CA 57.067 57.067 56.014 1.053 RESID 88 (N): CB 39.734 39.734 38.844 0.890 RESID 88 (N): H 7.421 7.421 7.867 -0.446 RESID 89 (V): N 120.092 120.092 117.084 3.008 RESID 89 (V): HA 3.421 3.421 3.926 -0.505 RESID 89 (V): CA 66.777 66.777 65.800 0.977 RESID 89 (V): CB 31.592 31.592 30.772 0.820 RESID 89 (V): H 8.367 8.367 7.757 0.610 RESID 90 (Q): N 118.315 118.315 118.396 -0.081 RESID 90 (Q): HA 4.427 4.427 4.136 0.291 RESID 90 (Q): CA 58.918 58.918 58.383 0.535 RESID 90 (Q): CB 28.471 28.471 28.562 -0.091 RESID 90 (Q): H 8.780 8.780 8.080 0.700 RESID 91 (V): N 118.757 118.757 119.954 -1.197 RESID 91 (V): HA 3.720 3.720 3.749 -0.029 RESID 91 (V): CA 66.303 66.303 65.595 0.708 RESID 91 (V): CB 31.641 31.641 31.630 0.011 RESID 91 (V): H 7.640 7.640 7.644 -0.004 RESID 92 (V): N 120.289 120.289 120.249 0.040 RESID 92 (V): HA 3.728 3.728 3.675 0.053 RESID 92 (V): CA 66.270 66.270 66.490 -0.220 RESID 92 (V): CB 31.354 31.354 31.991 -0.637 RESID 92 (V): H 7.382 7.382 7.816 -0.434 RESID 93 (L): N 123.817 123.817 116.399 7.418 RESID 93 (L): HA 4.038 4.038 4.225 -0.187 RESID 93 (L): CA 58.777 58.777 57.952 0.825 RESID 93 (L): CB 41.790 41.790 41.305 0.485 RESID 93 (L): H 8.813 8.813 7.419 1.394 RESID 94 (Q): N 119.660 119.660 119.576 0.084 RESID 94 (Q): HA 3.990 3.990 4.277 -0.287 RESID 94 (Q): CA 58.977 58.977 58.573 0.404 RESID 94 (Q): CB 28.270 28.270 28.427 -0.157 RESID 94 (Q): H 8.469 8.469 7.778 0.691 RESID 95 (Q): N 117.593 117.593 117.083 0.510 RESID 95 (Q): HA 4.068 4.068 4.158 -0.090 RESID 95 (Q): CA 57.991 57.991 58.164 -0.173 RESID 95 (Q): CB 28.548 28.548 28.743 -0.195 RESID 95 (Q): H 8.088 8.088 7.685 0.403 RESID 96 (T): N 113.065 113.065 112.312 0.753 RESID 96 (T): HA 4.003 4.003 4.136 -0.133 RESID 96 (T): CA 64.857 64.857 64.048 0.809 RESID 96 (T): CB 69.618 69.618 69.235 0.383 RESID 96 (T): H 7.970 7.970 7.674 0.296 RESID 97 (Y): N 118.178 118.178 118.454 -0.276 RESID 97 (Y): HA 4.717 4.717 4.611 0.106 RESID 97 (Y): CA 58.312 58.312 59.360 -1.048 RESID 97 (Y): CB 40.223 40.223 39.902 0.321 RESID 97 (Y): H 8.438 8.438 8.233 0.205 RESID 98 (G): N 109.735 109.735 105.117 4.618 RESID 98 (G): CA 45.908 45.908 45.039 0.869 RESID 98 (G): H 8.014 8.014 8.134 -0.120 RESID 99 (S): N 114.137 114.137 115.020 -0.883 RESID 99 (S): HA 4.642 4.642 4.819 -0.177 RESID 99 (S): CA 57.226 57.226 57.009 0.217 RESID 99 (S): CB 64.294 64.294 65.167 -0.873 RESID 99 (S): H 7.666 7.666 7.880 -0.214 RESID 100 (T): N 110.514 110.514 112.237 -1.723 RESID 100 (T): HA 4.424 4.424 4.539 -0.115 RESID 100 (T): CA 60.964 60.964 60.727 0.237 RESID 100 (T): CB 70.303 70.303 71.033 -0.730 RESID 100 (T): H 7.899 7.899 8.096 -0.197 RESID 101 (L): N 124.047 124.047 120.873 3.174 RESID 101 (L): HA 4.313 4.313 4.530 -0.217 RESID 101 (L): CA 54.930 54.930 54.079 0.851 RESID 101 (L): CB 42.501 42.501 43.280 -0.779 RESID 101 (L): H 8.847 8.847 8.372 0.475 RESID 102 (K): N 124.883 124.883 121.191 3.692 RESID 102 (K): HA 4.415 4.415 4.328 0.087 RESID 102 (K): CA 55.588 55.588 56.327 -0.739 RESID 102 (K): CB 32.596 32.596 33.244 -0.648 RESID 102 (K): H 8.578 8.578 8.332 0.246 RESID 103 (V): N 122.753 122.753 126.309 -3.556 RESID 103 (V): HA 4.237 4.237 4.402 -0.165 RESID 103 (V): CA 61.956 61.956 61.199 0.757 RESID 103 (V): CB 32.747 32.747 31.858 0.889 RESID 103 (V): H 8.348 8.348 8.483 -0.135 N HA C CA CB H RESID 10 (P): ----- -0.114 ----- 1.052 -0.399 ----- RESID 11 (N): -0.592 0.099 ----- -0.397 1.049 0.072 RESID 12 (L): -1.196 -0.250 ----- 0.966 -1.201 -0.008 RESID 13 (A): -3.346 0.109 ----- -1.166 -0.034 -0.365 RESID 14 (G): 2.987 ----- ----- 0.476 ----- 0.327 RESID 15 (A): 1.586 0.216 ----- -0.189 1.727 0.192 RESID 16 (V): 6.508 0.061 ----- -2.362 0.872 -0.029 RESID 17 (E): 4.641 -0.009 ----- 2.502 -1.715 0.671 RESID 18 (F): ----- 0.053 ----- 0.523 -0.801 ----- RESID 19 (S): -1.213 -0.188 ----- 0.373 -0.604 0.513 RESID 20 (D): -0.781 -0.004 ----- -0.426 -0.382 -0.640 RESID 21 (V): ----- -0.326 ----- 0.750 0.731 ----- RESID 22 (K): ----- -0.489 ----- -0.060 -0.334 ----- RESID 23 (T): -0.253 -0.302 ----- -0.652 -0.498 -0.066 RESID 24 (L): ----- -0.002 ----- -0.315 0.208 -0.812 RESID 25 (L): -1.242 -0.047 ----- -0.197 0.680 -0.105 RESID 26 (K): -0.201 0.002 ----- 0.478 -0.346 0.083 RESID 27 (E): 1.393 -0.332 ----- 0.319 -0.526 -0.089 RESID 28 (W): 0.690 -0.019 ----- -1.082 -0.399 0.121 RESID 29 (I): -1.787 -0.643 ----- -0.122 -0.182 0.303 RESID 30 (T): -6.729 -0.074 ----- -1.035 0.894 -0.216 RESID 31 (T): -3.133 0.356 ----- -1.276 1.387 -0.551 RESID 32 (I): 1.533 0.173 ----- -0.579 -0.328 0.427 RESID 33 (S): 0.592 -0.228 ----- -0.169 -1.217 -0.214 RESID 34 (D): ----- 0.003 ----- -1.073 -0.875 -0.197 RESID 35 (P): ----- -0.353 ----- -0.866 -1.413 ----- RESID 36 (M): 4.188 -0.238 ----- 0.034 -3.068 0.305 RESID 37 (E): 5.305 -0.184 ----- 0.680 0.684 0.114 RESID 38 (E): -1.916 -0.060 ----- 0.540 0.470 0.448 RESID 39 (D): -2.137 0.112 ----- -0.452 0.406 -0.850 RESID 40 (I): 0.537 -0.096 ----- 0.306 -0.528 0.286 RESID 41 (L): -0.951 0.061 ----- 0.456 -0.553 0.410 RESID 42 (Q): 0.588 0.110 ----- 0.287 -0.026 -0.055 RESID 43 (V): 5.455 0.020 ----- 0.612 0.269 0.154 RESID 44 (V): 0.539 -0.449 ----- 2.190 0.790 0.683 RESID 45 (R): -0.714 0.057 ----- 0.222 0.110 0.769 RESID 46 (Y): -0.245 0.261 ----- -0.487 0.019 0.016 RESID 47 (C): -2.008 -0.074 ----- 0.965 0.329 0.263 RESID 48 (T): -1.768 -0.158 ----- -0.442 -0.697 0.646 RESID 49 (D): 5.511 -0.106 ----- 1.453 -1.672 1.037 RESID 50 (L): ----- -0.011 ----- 0.766 -0.634 ----- RESID 51 (I): 1.791 -0.326 ----- 1.130 0.284 0.125 RESID 52 (E): 3.851 -0.157 ----- 0.928 -0.108 0.275 RESID 53 (E): 0.127 -0.153 ----- 0.135 0.005 0.172 RESID 54 (K): 2.333 -0.307 ----- -0.815 -0.424 0.573 RESID 55 (D): 3.641 0.272 ----- -2.684 -1.170 0.032 RESID 56 (L): 2.951 -0.450 ----- 1.195 -0.298 -0.286 RESID 57 (E): 0.119 0.170 ----- -0.533 0.337 0.176 RESID 58 (K): 1.844 -0.113 ----- 1.264 0.352 -0.159 RESID 59 (L): -3.902 -0.046 ----- -0.009 -0.058 0.003 RESID 60 (D): -0.680 -0.025 ----- 0.597 1.381 -0.244 RESID 61 (L): -1.797 -0.190 ----- 1.120 0.205 0.181 RESID 62 (V): 1.336 0.003 ----- 0.626 0.725 1.374 RESID 63 (I): 4.466 0.145 ----- -0.067 -0.560 0.720 RESID 64 (K): 0.140 -0.244 ----- 1.243 0.331 0.736 RESID 65 (Y): -0.286 -0.045 ----- 1.034 -0.130 0.341 RESID 66 (M): -1.639 -0.430 ----- 1.467 0.525 -0.237 RESID 67 (K): 1.929 -0.542 ----- 1.326 0.923 0.628 RESID 68 (R): -2.598 -0.228 ----- 0.015 -0.216 -0.423 RESID 69 (L): -4.290 -0.014 ----- -0.135 1.020 -0.169 RESID 70 (M): -0.660 0.082 ----- 0.520 0.217 1.195 RESID 71 (Q): -3.173 0.463 ----- -2.102 -0.849 -0.203 RESID 72 (Q): 1.983 0.149 ----- -0.217 0.564 -0.174 RESID 73 (S): -1.320 0.092 ----- 0.196 -0.931 0.088 RESID 74 (V): 3.962 -0.084 ----- 0.616 -0.297 0.042 RESID 75 (E): -0.972 0.019 ----- -0.403 -0.711 0.124 RESID 76 (S): ----- 0.325 ----- -2.130 0.798 -0.637 RESID 77 (V): 1.283 0.337 ----- -1.073 -0.858 0.795 RESID 78 (W): 2.070 0.167 ----- -0.959 0.014 0.442 RESID 79 (N): 1.576 -0.100 ----- 0.475 0.360 -0.094 RESID 80 (M): -1.507 0.059 ----- -0.951 -0.271 -0.923 RESID 81 (A): 0.892 0.098 ----- -0.203 -0.361 0.082 RESID 82 (F): -1.951 -0.090 ----- 2.033 -0.898 0.162 RESID 83 (D): -1.431 0.290 ----- 0.107 -0.615 -0.258 RESID 84 (F): -0.014 0.038 ----- -0.269 -0.420 0.247 RESID 85 (I): 2.820 -0.173 ----- -0.167 0.410 0.031 RESID 86 (L): 2.180 -0.195 ----- -0.697 -0.064 0.400 RESID 87 (D): -0.397 0.055 ----- 0.533 -0.049 0.734 RESID 88 (N): -2.295 -0.219 ----- 1.053 0.890 -0.446 RESID 89 (V): 3.008 -0.505 ----- 0.977 0.820 0.610 RESID 90 (Q): -0.081 0.291 ----- 0.535 -0.091 0.700 RESID 91 (V): -1.197 -0.029 ----- 0.708 0.011 -0.004 RESID 92 (V): 0.040 0.053 ----- -0.220 -0.637 -0.434 RESID 93 (L): 7.418 -0.187 ----- 0.825 0.485 1.394 RESID 94 (Q): 0.084 -0.287 ----- 0.404 -0.157 0.691 RESID 95 (Q): 0.510 -0.090 ----- -0.173 -0.195 0.403 RESID 96 (T): 0.753 -0.133 ----- 0.809 0.383 0.296 RESID 97 (Y): -0.276 0.106 ----- -1.048 0.321 0.205 RESID 98 (G): 4.618 ----- ----- 0.869 ----- -0.120 RESID 99 (S): -0.883 -0.177 ----- 0.217 -0.873 -0.214 RESID 100 (T): -1.723 -0.115 ----- 0.237 -0.730 -0.197 RESID 101 (L): 3.174 -0.217 ----- 0.851 -0.779 0.475 RESID 102 (K): 3.692 0.087 ----- -0.739 -0.648 0.246 RESID 103 (V): -3.556 -0.165 ----- 0.757 0.889 -0.135 DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 86 Average Difference: -0.450 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 97 Average Difference: 0.054 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.939 ppm Count: 95 Average Difference: -0.114 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.760 ppm Count: 93 Average Difference: 0.102 +/- 0.757 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 89 Average Difference: -0.143 +/- 0.455 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 126.340 -2.995 RESID 9 (A): HA 4.549 4.549 4.476 0.073 RESID 9 (A): CA 50.151 50.151 51.173 -1.022 RESID 9 (A): CB 18.185 18.185 18.575 -0.390 RESID 9 (A): H 7.992 7.992 8.215 -0.223 RESID 10 (P): HA 4.299 4.299 4.421 -0.122 RESID 10 (P): CA 62.937 62.937 62.675 0.262 RESID 10 (P): CB 31.902 31.902 32.382 -0.480 RESID 11 (N): N 117.877 117.877 115.374 2.503 RESID 11 (N): HA 4.646 4.646 4.815 -0.169 RESID 11 (N): CA 53.077 53.077 52.924 0.153 RESID 11 (N): CB 38.590 38.590 39.066 -0.476 RESID 11 (N): H 8.467 8.467 8.208 0.259 RESID 12 (L): N 122.874 122.874 118.982 3.892 RESID 12 (L): HA 4.290 4.290 5.001 -0.711 RESID 12 (L): CA 55.170 55.170 55.374 -0.204 RESID 12 (L): CB 42.131 42.131 42.579 -0.448 RESID 12 (L): H 8.196 8.196 8.662 -0.466 RESID 13 (A): N 123.854 123.854 122.791 1.063 RESID 13 (A): HA 4.243 4.243 4.527 -0.284 RESID 13 (A): CA 52.672 52.672 52.419 0.253 RESID 13 (A): CB 18.923 18.923 19.441 -0.518 RESID 13 (A): H 8.214 8.214 8.215 -0.001 RESID 14 (G): N 107.993 107.993 106.739 1.254 RESID 14 (G): CA 44.989 44.989 44.923 0.066 RESID 14 (G): H 8.246 8.246 8.064 0.182 RESID 15 (A): N 123.594 123.594 121.376 2.218 RESID 15 (A): HA 4.330 4.330 4.047 0.283 RESID 15 (A): CA 52.147 52.147 52.558 -0.411 RESID 15 (A): CB 18.941 18.941 17.885 1.056 RESID 15 (A): H 8.017 8.017 7.940 0.077 RESID 16 (V): N 119.010 119.010 112.739 6.271 RESID 16 (V): HA 4.036 4.036 3.861 0.175 RESID 16 (V): CA 62.127 62.127 64.298 -2.171 RESID 16 (V): CB 32.727 32.727 31.745 0.982 RESID 16 (V): H 8.060 8.060 8.163 -0.103 RESID 17 (E): N 124.211 124.211 119.010 5.201 RESID 17 (E): HA 4.429 4.429 4.343 0.086 RESID 17 (E): CA 57.429 57.429 55.363 2.066 RESID 17 (E): CB 29.421 29.421 30.506 -1.085 RESID 17 (E): H 8.436 8.436 7.594 0.842 RESID 18 (F): HA 4.291 4.291 4.108 0.183 RESID 18 (F): CA 60.955 60.955 61.522 -0.567 RESID 18 (F): CB 38.464 38.464 39.464 -1.000 RESID 19 (S): N 112.147 112.147 113.291 -1.144 RESID 19 (S): HA 3.659 3.659 4.008 -0.349 RESID 19 (S): CA 61.576 61.576 61.075 0.501 RESID 19 (S): CB 61.649 61.649 62.167 -0.518 RESID 19 (S): H 8.871 8.871 8.375 0.496 RESID 20 (D): N 120.916 120.916 123.006 -2.090 RESID 20 (D): HA 4.492 4.492 4.413 0.079 RESID 20 (D): CA 56.696 56.696 56.930 -0.234 RESID 20 (D): CB 40.543 40.543 41.040 -0.497 RESID 20 (D): H 7.019 7.019 7.606 -0.587 RESID 21 (V): HA 3.224 3.224 3.440 -0.216 RESID 21 (V): CA 66.801 66.801 66.187 0.614 RESID 21 (V): CB 31.741 31.741 31.565 0.176 RESID 22 (K): HA 3.435 3.435 3.863 -0.428 RESID 22 (K): CA 60.282 60.282 59.673 0.609 RESID 22 (K): CB 31.283 31.283 31.845 -0.562 RESID 23 (T): N 116.224 116.224 116.989 -0.765 RESID 23 (T): HA 3.796 3.796 4.123 -0.327 RESID 23 (T): CA 66.591 66.591 66.417 0.174 RESID 23 (T): CB 68.361 68.361 68.479 -0.118 RESID 23 (T): H 7.391 7.391 7.463 -0.072 RESID 24 (L): HA 4.022 4.022 4.187 -0.165 RESID 24 (L): CA 57.911 57.911 58.422 -0.511 RESID 24 (L): CB 42.110 42.110 40.842 1.268 RESID 24 (L): H 7.699 7.699 7.565 0.134 RESID 25 (L): N 118.389 118.389 120.371 -1.982 RESID 25 (L): HA 4.135 4.135 4.174 -0.039 RESID 25 (L): CA 57.864 57.864 58.039 -0.175 RESID 25 (L): CB 42.653 42.653 41.697 0.956 RESID 25 (L): H 8.331 8.331 8.157 0.174 RESID 26 (K): N 118.433 118.433 118.269 0.164 RESID 26 (K): HA 3.833 3.833 3.973 -0.140 RESID 26 (K): CA 60.095 60.095 58.851 1.244 RESID 26 (K): CB 31.623 31.623 32.223 -0.600 RESID 26 (K): H 8.464 8.464 7.947 0.517 RESID 27 (E): N 120.838 120.838 120.762 0.076 RESID 27 (E): HA 3.945 3.945 4.260 -0.315 RESID 27 (E): CA 59.509 59.509 58.811 0.698 RESID 27 (E): CB 29.199 29.199 29.867 -0.668 RESID 27 (E): H 8.246 8.246 8.641 -0.395 RESID 28 (W): N 122.200 122.200 121.043 1.157 RESID 28 (W): HA 4.597 4.597 4.577 0.020 RESID 28 (W): CA 59.443 59.443 60.967 -1.524 RESID 28 (W): CB 29.083 29.083 29.447 -0.364 RESID 28 (W): H 8.143 8.143 8.599 -0.456 RESID 29 (I): N 114.954 114.954 117.196 -2.242 RESID 29 (I): HA 2.742 2.742 3.464 -0.722 RESID 29 (I): CA 62.759 62.759 63.173 -0.414 RESID 29 (I): CB 37.992 37.992 38.115 -0.123 RESID 29 (I): H 7.999 7.999 7.220 0.779 RESID 30 (T): N 106.869 106.869 114.031 -7.162 RESID 30 (T): HA 4.117 4.117 4.098 0.019 RESID 30 (T): CA 63.447 63.447 64.969 -1.522 RESID 30 (T): CB 70.045 70.045 68.982 1.063 RESID 30 (T): H 7.622 7.622 8.022 -0.400 RESID 31 (T): N 111.890 111.890 115.147 -3.257 RESID 31 (T): HA 4.503 4.503 4.144 0.359 RESID 31 (T): CA 63.231 63.231 64.492 -1.261 RESID 31 (T): CB 70.556 70.556 69.137 1.419 RESID 31 (T): H 7.588 7.588 8.110 -0.522 RESID 32 (I): N 123.663 123.663 121.782 1.881 RESID 32 (I): HA 4.499 4.499 4.308 0.191 RESID 32 (I): CA 59.426 59.426 59.986 -0.561 RESID 32 (I): CB 37.378 37.378 38.082 -0.704 RESID 32 (I): H 7.929 7.929 7.528 0.401 RESID 33 (S): N 119.544 119.544 117.670 1.874 RESID 33 (S): HA 4.523 4.523 4.775 -0.252 RESID 33 (S): CA 59.189 59.189 59.084 0.105 RESID 33 (S): CB 63.838 63.838 65.523 -1.685 RESID 33 (S): H 8.418 8.418 8.627 -0.209 RESID 34 (D): HA 4.821 4.821 4.900 -0.079 RESID 34 (D): CA 51.168 51.168 51.928 -0.760 RESID 34 (D): CB 41.139 41.139 42.361 -1.222 RESID 34 (D): H 7.730 7.730 8.242 -0.512 RESID 35 (P): HA 4.167 4.167 4.403 -0.236 RESID 35 (P): CA 62.085 62.085 62.699 -0.614 RESID 35 (P): CB 31.767 31.767 32.502 -0.735 RESID 36 (M): N 121.309 121.309 118.522 2.787 RESID 36 (M): HA 4.565 4.565 4.534 0.031 RESID 36 (M): CA 53.867 53.867 53.840 0.027 RESID 36 (M): CB 32.411 32.411 34.740 -2.329 RESID 36 (M): H 9.165 9.165 8.513 0.652 RESID 37 (E): N 125.284 125.284 121.021 4.263 RESID 37 (E): HA 3.744 3.744 3.847 -0.103 RESID 37 (E): CA 60.307 60.307 59.608 0.699 RESID 37 (E): CB 29.448 29.448 28.951 0.497 RESID 37 (E): H 9.034 9.034 8.795 0.239 RESID 38 (E): N 116.000 116.000 117.384 -1.384 RESID 38 (E): HA 4.003 4.003 4.031 -0.028 RESID 38 (E): CA 59.588 59.588 59.039 0.548 RESID 38 (E): CB 29.280 29.280 28.813 0.467 RESID 38 (E): H 9.356 9.356 8.713 0.643 RESID 39 (D): N 118.974 118.974 120.714 -1.740 RESID 39 (D): HA 4.493 4.493 4.419 0.074 RESID 39 (D): CA 57.231 57.231 57.665 -0.434 RESID 39 (D): CB 41.226 41.226 40.578 0.648 RESID 39 (D): H 7.169 7.169 7.949 -0.780 RESID 40 (I): N 120.269 120.269 118.736 1.533 RESID 40 (I): HA 3.845 3.845 4.045 -0.200 RESID 40 (I): CA 65.345 65.345 64.710 0.635 RESID 40 (I): CB 37.500 37.500 38.130 -0.630 RESID 40 (I): H 7.766 7.766 7.304 0.462 RESID 41 (L): N 118.715 118.715 119.400 -0.685 RESID 41 (L): HA 4.131 4.131 4.201 -0.070 RESID 41 (L): CA 57.835 57.835 57.513 0.322 RESID 41 (L): CB 40.819 40.819 40.713 0.106 RESID 41 (L): H 8.726 8.726 7.293 1.433 RESID 42 (Q): N 119.539 119.539 118.757 0.782 RESID 42 (Q): HA 4.177 4.177 4.096 0.081 RESID 42 (Q): CA 59.241 59.241 58.460 0.781 RESID 42 (Q): CB 28.518 28.518 28.347 0.171 RESID 42 (Q): H 7.768 7.768 8.110 -0.342 RESID 43 (V): N 121.194 121.194 115.120 6.074 RESID 43 (V): HA 3.787 3.787 3.672 0.115 RESID 43 (V): CA 66.760 66.760 65.755 1.005 RESID 43 (V): CB 31.423 31.423 31.218 0.205 RESID 43 (V): H 7.712 7.712 7.406 0.306 RESID 44 (V): N 120.876 120.876 119.045 1.831 RESID 44 (V): HA 3.422 3.422 3.909 -0.487 RESID 44 (V): CA 67.910 67.910 65.206 2.704 RESID 44 (V): CB 31.392 31.392 30.629 0.763 RESID 44 (V): H 8.232 8.232 7.538 0.694 RESID 45 (R): N 120.934 120.934 121.446 -0.512 RESID 45 (R): HA 4.148 4.148 4.076 0.072 RESID 45 (R): CA 58.593 58.593 58.385 0.208 RESID 45 (R): CB 29.608 29.608 29.537 0.071 RESID 45 (R): H 8.489 8.489 7.729 0.760 RESID 46 (Y): N 120.548 120.548 120.861 -0.313 RESID 46 (Y): HA 4.547 4.547 4.330 0.217 RESID 46 (Y): CA 60.926 60.926 61.339 -0.413 RESID 46 (Y): CB 38.447 38.447 38.468 -0.021 RESID 46 (Y): H 7.870 7.870 7.753 0.117 RESID 47 (C): N 115.132 115.132 117.919 -2.787 RESID 47 (C): HA 3.738 3.738 3.827 -0.089 RESID 47 (C): CA 64.313 64.313 62.533 1.780 RESID 47 (C): CB 27.744 27.744 26.543 1.201 RESID 47 (C): H 8.109 8.109 7.803 0.306 RESID 48 (T): N 114.153 114.153 116.691 -2.538 RESID 48 (T): HA 3.877 3.877 3.979 -0.102 RESID 48 (T): CA 66.755 66.755 67.501 -0.746 RESID 48 (T): CB 67.593 67.593 68.224 -0.631 RESID 48 (T): H 8.776 8.776 7.884 0.892 RESID 49 (D): N 126.528 126.528 121.312 5.216 RESID 49 (D): HA 4.425 4.425 4.371 0.054 RESID 49 (D): CA 57.688 57.688 57.075 0.613 RESID 49 (D): CB 39.249 39.249 40.643 -1.394 RESID 49 (D): H 8.697 8.697 7.788 0.909 RESID 50 (L): HA 3.924 3.924 4.149 -0.225 RESID 50 (L): CA 58.157 58.157 57.317 0.840 RESID 50 (L): CB 41.408 41.408 42.023 -0.615 RESID 51 (I): N 118.832 118.832 118.125 0.707 RESID 51 (I): HA 3.417 3.417 3.738 -0.321 RESID 51 (I): CA 66.261 66.261 65.025 1.236 RESID 51 (I): CB 37.691 37.691 37.412 0.279 RESID 51 (I): H 7.639 7.639 7.475 0.164 RESID 52 (E): N 123.247 123.247 119.201 4.046 RESID 52 (E): HA 4.001 4.001 4.145 -0.144 RESID 52 (E): CA 59.592 59.592 58.612 0.980 RESID 52 (E): CB 29.068 29.068 29.714 -0.646 RESID 52 (E): H 8.506 8.506 7.890 0.616 RESID 53 (E): N 116.384 116.384 116.230 0.154 RESID 53 (E): HA 4.294 4.294 4.440 -0.146 RESID 53 (E): CA 55.907 55.907 55.907 0.000 RESID 53 (E): CB 29.710 29.710 29.534 0.176 RESID 53 (E): H 7.716 7.716 7.717 -0.001 RESID 54 (K): N 116.934 116.934 114.474 2.460 RESID 54 (K): HA 3.662 3.662 3.985 -0.323 RESID 54 (K): CA 57.278 57.278 58.108 -0.830 RESID 54 (K): CB 29.785 29.785 30.220 -0.435 RESID 54 (K): H 8.089 8.089 7.467 0.622 RESID 55 (D): N 122.549 122.549 118.743 3.806 RESID 55 (D): HA 5.058 5.058 4.862 0.196 RESID 55 (D): CA 51.306 51.306 53.459 -2.152 RESID 55 (D): CB 38.856 38.856 40.226 -1.370 RESID 55 (D): H 8.497 8.497 8.367 0.130 RESID 56 (L): N 119.627 119.627 116.707 2.920 RESID 56 (L): HA 3.901 3.901 4.407 -0.506 RESID 56 (L): CA 56.528 56.528 55.102 1.426 RESID 56 (L): CB 40.034 40.034 40.339 -0.305 RESID 56 (L): H 7.578 7.578 7.959 -0.381 RESID 57 (E): N 121.433 121.433 121.431 0.002 RESID 57 (E): HA 4.041 4.041 3.884 0.157 RESID 57 (E): CA 59.321 59.321 59.694 -0.373 RESID 57 (E): CB 29.229 29.229 28.987 0.242 RESID 57 (E): H 8.614 8.614 8.443 0.171 RESID 58 (K): N 119.832 119.832 117.927 1.905 RESID 58 (K): HA 3.760 3.760 4.157 -0.397 RESID 58 (K): CA 59.273 59.273 58.355 0.918 RESID 58 (K): CB 32.370 32.370 32.242 0.128 RESID 58 (K): H 7.527 7.527 7.789 -0.262 RESID 59 (L): N 117.844 117.844 121.923 -4.079 RESID 59 (L): HA 3.912 3.912 4.077 -0.165 RESID 59 (L): CA 57.865 57.865 58.044 -0.179 RESID 59 (L): CB 41.382 41.382 41.582 -0.200 RESID 59 (L): H 7.570 7.570 7.756 -0.186 RESID 60 (D): N 117.630 117.630 118.669 -1.039 RESID 60 (D): HA 4.273 4.273 4.358 -0.085 RESID 60 (D): CA 57.695 57.695 58.138 -0.443 RESID 60 (D): CB 42.074 42.074 40.643 1.431 RESID 60 (D): H 7.849 7.849 8.219 -0.370 RESID 61 (L): N 116.500 116.500 118.547 -2.047 RESID 61 (L): HA 3.924 3.924 4.181 -0.257 RESID 61 (L): CA 57.886 57.886 57.159 0.727 RESID 61 (L): CB 41.825 41.825 41.954 -0.129 RESID 61 (L): H 7.484 7.484 7.629 -0.145 RESID 62 (V): N 120.681 120.681 120.335 0.346 RESID 62 (V): HA 3.963 3.963 3.851 0.112 RESID 62 (V): CA 66.843 66.843 66.658 0.185 RESID 62 (V): CB 31.954 31.954 31.671 0.283 RESID 62 (V): H 8.682 8.682 7.490 1.192 RESID 63 (I): N 122.448 122.448 118.241 4.207 RESID 63 (I): HA 3.995 3.995 3.829 0.166 RESID 63 (I): CA 63.777 63.777 64.633 -0.856 RESID 63 (I): CB 35.707 35.707 36.477 -0.770 RESID 63 (I): H 8.824 8.824 8.188 0.636 RESID 64 (K): N 118.898 118.898 117.723 1.175 RESID 64 (K): HA 3.889 3.889 4.135 -0.246 RESID 64 (K): CA 60.416 60.416 58.737 1.679 RESID 64 (K): CB 32.563 32.563 31.904 0.659 RESID 64 (K): H 8.368 8.368 7.892 0.476 RESID 65 (Y): N 121.217 121.217 122.328 -1.111 RESID 65 (Y): HA 4.330 4.330 4.391 -0.061 RESID 65 (Y): CA 61.779 61.779 60.894 0.885 RESID 65 (Y): CB 38.898 38.898 38.580 0.318 RESID 65 (Y): H 8.200 8.200 7.478 0.722 RESID 66 (M): N 116.741 116.741 118.355 -1.614 RESID 66 (M): HA 3.682 3.682 4.016 -0.334 RESID 66 (M): CA 60.444 60.444 59.230 1.214 RESID 66 (M): CB 33.627 33.627 33.213 0.414 RESID 66 (M): H 8.681 8.681 8.809 -0.128 RESID 67 (K): N 119.826 119.826 118.038 1.788 RESID 67 (K): HA 2.637 2.637 3.159 -0.522 RESID 67 (K): CA 59.949 59.949 58.787 1.162 RESID 67 (K): CB 32.596 32.596 31.470 1.126 RESID 67 (K): H 8.563 8.563 7.956 0.607 RESID 68 (R): N 116.343 116.343 118.227 -1.884 RESID 68 (R): HA 3.859 3.859 4.386 -0.527 RESID 68 (R): CA 58.254 58.254 57.952 0.302 RESID 68 (R): CB 29.605 29.605 29.905 -0.300 RESID 68 (R): H 7.117 7.117 7.494 -0.377 RESID 69 (L): N 116.573 116.573 121.294 -4.721 RESID 69 (L): HA 3.847 3.847 3.951 -0.104 RESID 69 (L): CA 56.861 56.861 56.876 -0.015 RESID 69 (L): CB 42.950 42.950 42.022 0.928 RESID 69 (L): H 7.360 7.360 7.474 -0.114 RESID 70 (M): N 115.874 115.874 116.855 -0.981 RESID 70 (M): HA 3.823 3.823 3.785 0.038 RESID 70 (M): CA 59.195 59.195 58.655 0.540 RESID 70 (M): CB 32.315 32.315 32.217 0.098 RESID 70 (M): H 8.769 8.769 8.104 0.665 RESID 71 (Q): N 114.286 114.286 117.643 -3.357 RESID 71 (Q): HA 4.416 4.416 3.934 0.482 RESID 71 (Q): CA 56.527 56.527 58.456 -1.929 RESID 71 (Q): CB 27.446 27.446 28.524 -1.078 RESID 71 (Q): H 7.522 7.522 7.708 -0.186 RESID 72 (Q): N 117.645 117.645 115.766 1.879 RESID 72 (Q): HA 4.198 4.198 4.037 0.161 RESID 72 (Q): CA 56.549 56.549 56.819 -0.270 RESID 72 (Q): CB 28.824 28.824 28.625 0.199 RESID 72 (Q): H 7.279 7.279 7.518 -0.239 RESID 73 (S): N 113.600 113.600 115.965 -2.365 RESID 73 (S): HA 4.504 4.504 4.430 0.074 RESID 73 (S): CA 57.600 57.600 58.239 -0.639 RESID 73 (S): CB 63.542 63.542 64.694 -1.152 RESID 73 (S): H 7.588 7.588 7.597 -0.009 RESID 74 (V): N 121.652 121.652 121.060 0.592 RESID 74 (V): HA 4.136 4.136 4.119 0.017 RESID 74 (V): CA 62.985 62.985 62.261 0.724 RESID 74 (V): CB 31.797 31.797 32.732 -0.935 RESID 74 (V): H 8.300 8.300 8.398 -0.098 RESID 75 (E): N 120.481 120.481 121.278 -0.797 RESID 75 (E): HA 4.415 4.415 4.326 0.089 RESID 75 (E): CA 56.061 56.061 57.299 -1.238 RESID 75 (E): CB 29.153 29.153 29.831 -0.678 RESID 75 (E): H 8.486 8.486 8.293 0.193 RESID 76 (S): HA 4.498 4.498 4.207 0.291 RESID 76 (S): CA 59.426 59.426 61.748 -2.322 RESID 76 (S): CB 64.071 64.071 63.106 0.965 RESID 76 (S): H 8.142 8.142 8.885 -0.743 RESID 77 (V): N 122.712 122.712 121.301 1.411 RESID 77 (V): HA 4.036 4.036 3.743 0.293 RESID 77 (V): CA 64.600 64.600 66.284 -1.684 RESID 77 (V): CB 30.843 30.843 31.743 -0.900 RESID 77 (V): H 8.750 8.750 7.952 0.798 RESID 78 (W): N 121.247 121.247 119.434 1.813 RESID 78 (W): HA 4.507 4.507 4.331 0.176 RESID 78 (W): CA 59.753 59.753 60.824 -1.071 RESID 78 (W): CB 29.332 29.332 29.390 -0.058 RESID 78 (W): H 7.837 7.837 7.578 0.259 RESID 79 (N): N 119.032 119.032 117.051 1.981 RESID 79 (N): HA 4.382 4.382 4.528 -0.146 RESID 79 (N): CA 57.406 57.406 56.739 0.667 RESID 79 (N): CB 38.813 38.813 38.431 0.382 RESID 79 (N): H 7.856 7.856 8.141 -0.285 RESID 80 (M): N 117.280 117.280 118.454 -1.174 RESID 80 (M): HA 4.383 4.383 4.395 -0.012 RESID 80 (M): CA 58.111 58.111 57.598 0.513 RESID 80 (M): CB 32.350 32.350 31.881 0.469 RESID 80 (M): H 7.765 7.765 8.578 -0.813 RESID 81 (A): N 123.582 123.582 123.223 0.359 RESID 81 (A): HA 4.220 4.220 4.091 0.129 RESID 81 (A): CA 54.997 54.997 55.283 -0.286 RESID 81 (A): CB 17.615 17.615 17.880 -0.265 RESID 81 (A): H 8.019 8.019 7.837 0.182 RESID 82 (F): N 117.853 117.853 119.548 -1.695 RESID 82 (F): HA 4.201 4.201 4.247 -0.046 RESID 82 (F): CA 62.679 62.679 60.574 2.105 RESID 82 (F): CB 38.078 38.078 38.748 -0.670 RESID 82 (F): H 8.455 8.455 8.144 0.311 RESID 83 (D): N 118.244 118.244 119.032 -0.788 RESID 83 (D): HA 4.250 4.250 3.948 0.302 RESID 83 (D): CA 57.602 57.602 58.089 -0.487 RESID 83 (D): CB 40.117 40.117 40.760 -0.643 RESID 83 (D): H 7.615 7.615 7.886 -0.271 RESID 84 (F): N 120.090 120.090 119.278 0.812 RESID 84 (F): HA 4.319 4.319 4.222 0.097 RESID 84 (F): CA 61.110 61.110 61.266 -0.155 RESID 84 (F): CB 39.225 39.225 39.514 -0.289 RESID 84 (F): H 7.849 7.849 7.395 0.454 RESID 85 (I): N 122.915 122.915 120.072 2.843 RESID 85 (I): HA 3.372 3.372 3.601 -0.229 RESID 85 (I): CA 65.864 65.864 65.993 -0.129 RESID 85 (I): CB 38.422 38.422 38.034 0.388 RESID 85 (I): H 8.687 8.687 8.852 -0.165 RESID 86 (L): N 119.481 119.481 117.917 1.564 RESID 86 (L): HA 3.715 3.715 3.956 -0.241 RESID 86 (L): CA 57.875 57.875 58.282 -0.407 RESID 86 (L): CB 40.602 40.602 40.787 -0.185 RESID 86 (L): H 8.682 8.682 8.261 0.421 RESID 87 (D): N 118.290 118.290 119.132 -0.842 RESID 87 (D): HA 4.255 4.255 4.258 -0.003 RESID 87 (D): CA 57.604 57.604 56.968 0.636 RESID 87 (D): CB 40.580 40.580 40.523 0.057 RESID 87 (D): H 8.301 8.301 7.688 0.613 RESID 88 (N): N 115.606 115.606 118.042 -2.436 RESID 88 (N): HA 4.139 4.139 4.410 -0.271 RESID 88 (N): CA 57.067 57.067 55.950 1.117 RESID 88 (N): CB 39.734 39.734 39.041 0.693 RESID 88 (N): H 7.421 7.421 7.933 -0.512 RESID 89 (V): N 120.092 120.092 117.232 2.860 RESID 89 (V): HA 3.421 3.421 3.991 -0.570 RESID 89 (V): CA 66.777 66.777 65.743 1.034 RESID 89 (V): CB 31.592 31.592 30.830 0.762 RESID 89 (V): H 8.367 8.367 8.063 0.304 RESID 90 (Q): N 118.315 118.315 118.287 0.028 RESID 90 (Q): HA 4.427 4.427 4.165 0.262 RESID 90 (Q): CA 58.918 58.918 58.267 0.651 RESID 90 (Q): CB 28.471 28.471 28.525 -0.054 RESID 90 (Q): H 8.780 8.780 7.990 0.790 RESID 91 (V): N 118.757 118.757 120.594 -1.837 RESID 91 (V): HA 3.720 3.720 3.733 -0.013 RESID 91 (V): CA 66.303 66.303 65.640 0.663 RESID 91 (V): CB 31.641 31.641 31.610 0.031 RESID 91 (V): H 7.640 7.640 7.472 0.168 RESID 92 (V): N 120.289 120.289 119.922 0.367 RESID 92 (V): HA 3.728 3.728 3.647 0.081 RESID 92 (V): CA 66.270 66.270 66.358 -0.088 RESID 92 (V): CB 31.354 31.354 31.847 -0.493 RESID 92 (V): H 7.382 7.382 7.818 -0.436 RESID 93 (L): N 123.817 123.817 116.883 6.934 RESID 93 (L): HA 4.038 4.038 4.273 -0.235 RESID 93 (L): CA 58.777 58.777 57.787 0.990 RESID 93 (L): CB 41.790 41.790 41.489 0.301 RESID 93 (L): H 8.813 8.813 7.459 1.354 RESID 94 (Q): N 119.660 119.660 119.504 0.156 RESID 94 (Q): HA 3.990 3.990 4.286 -0.296 RESID 94 (Q): CA 58.977 58.977 58.551 0.426 RESID 94 (Q): CB 28.270 28.270 28.436 -0.166 RESID 94 (Q): H 8.469 8.469 7.770 0.699 RESID 95 (Q): N 117.593 117.593 116.884 0.709 RESID 95 (Q): HA 4.068 4.068 4.159 -0.091 RESID 95 (Q): CA 57.991 57.991 58.158 -0.167 RESID 95 (Q): CB 28.548 28.548 28.748 -0.200 RESID 95 (Q): H 8.088 8.088 7.622 0.466 RESID 96 (T): N 113.065 113.065 112.346 0.719 RESID 96 (T): HA 4.003 4.003 4.146 -0.143 RESID 96 (T): CA 64.857 64.857 64.013 0.844 RESID 96 (T): CB 69.618 69.618 69.400 0.218 RESID 96 (T): H 7.970 7.970 7.622 0.348 RESID 97 (Y): N 118.178 118.178 118.852 -0.674 RESID 97 (Y): HA 4.717 4.717 4.524 0.193 RESID 97 (Y): CA 58.312 58.312 59.759 -1.447 RESID 97 (Y): CB 40.223 40.223 39.880 0.343 RESID 97 (Y): H 8.438 8.438 8.436 0.002 RESID 98 (G): N 109.735 109.735 104.856 4.879 RESID 98 (G): CA 45.908 45.908 45.052 0.856 RESID 98 (G): H 8.014 8.014 8.128 -0.114 RESID 99 (S): N 114.137 114.137 114.378 -0.241 RESID 99 (S): HA 4.642 4.642 4.736 -0.094 RESID 99 (S): CA 57.226 57.226 56.764 0.462 RESID 99 (S): CB 64.294 64.294 65.331 -1.037 RESID 99 (S): H 7.666 7.666 7.903 -0.237 RESID 100 (T): N 110.514 110.514 111.352 -0.838 RESID 100 (T): HA 4.424 4.424 4.506 -0.082 RESID 100 (T): CA 60.964 60.964 60.593 0.371 RESID 100 (T): CB 70.303 70.303 71.239 -0.936 RESID 100 (T): H 7.899 7.899 8.060 -0.161 RESID 101 (L): N 124.047 124.047 121.640 2.407 RESID 101 (L): HA 4.313 4.313 4.348 -0.035 RESID 101 (L): CA 54.930 54.930 54.392 0.538 RESID 101 (L): CB 42.501 42.501 42.637 -0.136 RESID 101 (L): H 8.847 8.847 8.233 0.614 RESID 102 (K): N 124.883 124.883 121.501 3.382 RESID 102 (K): HA 4.415 4.415 4.302 0.113 RESID 102 (K): CA 55.588 55.588 56.047 -0.459 RESID 102 (K): CB 32.596 32.596 32.390 0.206 RESID 102 (K): H 8.578 8.578 8.338 0.240 RESID 103 (V): N 122.753 122.753 128.937 -6.184 RESID 103 (V): HA 4.237 4.237 4.398 -0.161 RESID 103 (V): CA 61.956 61.956 61.472 0.484 RESID 103 (V): CB 32.747 32.747 31.556 1.191 RESID 103 (V): H 8.348 8.348 8.594 -0.246 N HA C CA CB H RESID 10 (P): ----- -0.122 ----- 0.262 -0.480 ----- RESID 11 (N): 2.503 -0.169 ----- 0.153 -0.476 0.259 RESID 12 (L): 3.892 -0.711 ----- -0.204 -0.448 -0.466 RESID 13 (A): 1.063 -0.284 ----- 0.253 -0.518 -0.001 RESID 14 (G): 1.254 ----- ----- 0.066 ----- 0.182 RESID 15 (A): 2.218 0.283 ----- -0.411 1.056 0.077 RESID 16 (V): 6.271 0.175 ----- -2.171 0.982 -0.103 RESID 17 (E): 5.201 0.086 ----- 2.066 -1.085 0.842 RESID 18 (F): ----- 0.183 ----- -0.567 -1.000 ----- RESID 19 (S): -1.144 -0.349 ----- 0.501 -0.518 0.496 RESID 20 (D): -2.090 0.079 ----- -0.234 -0.497 -0.587 RESID 21 (V): ----- -0.216 ----- 0.614 0.176 ----- RESID 22 (K): ----- -0.428 ----- 0.609 -0.562 ----- RESID 23 (T): -0.765 -0.327 ----- 0.174 -0.118 -0.072 RESID 24 (L): ----- -0.165 ----- -0.511 1.268 0.134 RESID 25 (L): -1.982 -0.039 ----- -0.175 0.956 0.174 RESID 26 (K): 0.164 -0.140 ----- 1.244 -0.600 0.517 RESID 27 (E): 0.076 -0.315 ----- 0.698 -0.668 -0.395 RESID 28 (W): 1.157 0.020 ----- -1.524 -0.364 -0.456 RESID 29 (I): -2.242 -0.722 ----- -0.414 -0.123 0.779 RESID 30 (T): -7.162 0.019 ----- -1.522 1.063 -0.400 RESID 31 (T): -3.257 0.359 ----- -1.261 1.419 -0.522 RESID 32 (I): 1.881 0.191 ----- -0.561 -0.704 0.401 RESID 33 (S): 1.874 -0.252 ----- 0.105 -1.685 -0.209 RESID 34 (D): ----- -0.079 ----- -0.760 -1.222 -0.512 RESID 35 (P): ----- -0.236 ----- -0.614 -0.735 ----- RESID 36 (M): 2.787 0.031 ----- 0.027 -2.329 0.652 RESID 37 (E): 4.263 -0.103 ----- 0.699 0.497 0.239 RESID 38 (E): -1.384 -0.028 ----- 0.548 0.467 0.643 RESID 39 (D): -1.740 0.074 ----- -0.434 0.648 -0.780 RESID 40 (I): 1.533 -0.200 ----- 0.635 -0.630 0.462 RESID 41 (L): -0.685 -0.070 ----- 0.322 0.106 1.433 RESID 42 (Q): 0.782 0.081 ----- 0.781 0.171 -0.342 RESID 43 (V): 6.074 0.115 ----- 1.005 0.205 0.306 RESID 44 (V): 1.831 -0.487 ----- 2.704 0.763 0.694 RESID 45 (R): -0.512 0.072 ----- 0.208 0.071 0.760 RESID 46 (Y): -0.313 0.217 ----- -0.413 -0.021 0.117 RESID 47 (C): -2.787 -0.089 ----- 1.780 1.201 0.306 RESID 48 (T): -2.538 -0.102 ----- -0.746 -0.631 0.892 RESID 49 (D): 5.216 0.054 ----- 0.613 -1.394 0.909 RESID 50 (L): ----- -0.225 ----- 0.840 -0.615 ----- RESID 51 (I): 0.707 -0.321 ----- 1.236 0.279 0.164 RESID 52 (E): 4.046 -0.144 ----- 0.980 -0.646 0.616 RESID 53 (E): 0.154 -0.146 ----- 0.000 0.176 -0.001 RESID 54 (K): 2.460 -0.323 ----- -0.830 -0.435 0.622 RESID 55 (D): 3.806 0.196 ----- -2.152 -1.370 0.130 RESID 56 (L): 2.920 -0.506 ----- 1.426 -0.305 -0.381 RESID 57 (E): 0.002 0.157 ----- -0.373 0.242 0.171 RESID 58 (K): 1.905 -0.397 ----- 0.918 0.128 -0.262 RESID 59 (L): -4.079 -0.165 ----- -0.179 -0.200 -0.186 RESID 60 (D): -1.039 -0.085 ----- -0.443 1.431 -0.370 RESID 61 (L): -2.047 -0.257 ----- 0.727 -0.129 -0.145 RESID 62 (V): 0.346 0.112 ----- 0.185 0.283 1.192 RESID 63 (I): 4.207 0.166 ----- -0.856 -0.770 0.636 RESID 64 (K): 1.175 -0.246 ----- 1.679 0.659 0.476 RESID 65 (Y): -1.111 -0.061 ----- 0.885 0.318 0.722 RESID 66 (M): -1.614 -0.334 ----- 1.214 0.414 -0.128 RESID 67 (K): 1.788 -0.522 ----- 1.162 1.126 0.607 RESID 68 (R): -1.884 -0.527 ----- 0.302 -0.300 -0.377 RESID 69 (L): -4.721 -0.104 ----- -0.015 0.928 -0.114 RESID 70 (M): -0.981 0.038 ----- 0.540 0.098 0.665 RESID 71 (Q): -3.357 0.482 ----- -1.929 -1.078 -0.186 RESID 72 (Q): 1.879 0.161 ----- -0.270 0.199 -0.239 RESID 73 (S): -2.365 0.074 ----- -0.639 -1.152 -0.009 RESID 74 (V): 0.592 0.017 ----- 0.724 -0.935 -0.098 RESID 75 (E): -0.797 0.089 ----- -1.238 -0.678 0.193 RESID 76 (S): ----- 0.291 ----- -2.322 0.965 -0.743 RESID 77 (V): 1.411 0.293 ----- -1.684 -0.900 0.798 RESID 78 (W): 1.813 0.176 ----- -1.071 -0.058 0.259 RESID 79 (N): 1.981 -0.146 ----- 0.667 0.382 -0.285 RESID 80 (M): -1.174 -0.012 ----- 0.513 0.469 -0.813 RESID 81 (A): 0.359 0.129 ----- -0.286 -0.265 0.182 RESID 82 (F): -1.695 -0.046 ----- 2.105 -0.670 0.311 RESID 83 (D): -0.788 0.302 ----- -0.487 -0.643 -0.271 RESID 84 (F): 0.812 0.097 ----- -0.155 -0.289 0.454 RESID 85 (I): 2.843 -0.229 ----- -0.129 0.388 -0.165 RESID 86 (L): 1.564 -0.241 ----- -0.407 -0.185 0.421 RESID 87 (D): -0.842 -0.003 ----- 0.636 0.057 0.613 RESID 88 (N): -2.436 -0.271 ----- 1.117 0.693 -0.512 RESID 89 (V): 2.860 -0.570 ----- 1.034 0.762 0.304 RESID 90 (Q): 0.028 0.262 ----- 0.651 -0.054 0.790 RESID 91 (V): -1.837 -0.013 ----- 0.663 0.031 0.168 RESID 92 (V): 0.367 0.081 ----- -0.088 -0.493 -0.436 RESID 93 (L): 6.934 -0.235 ----- 0.990 0.301 1.354 RESID 94 (Q): 0.156 -0.296 ----- 0.426 -0.166 0.699 RESID 95 (Q): 0.709 -0.091 ----- -0.167 -0.200 0.466 RESID 96 (T): 0.719 -0.143 ----- 0.844 0.218 0.348 RESID 97 (Y): -0.674 0.193 ----- -1.447 0.343 0.002 RESID 98 (G): 4.879 ----- ----- 0.856 ----- -0.114 RESID 99 (S): -0.241 -0.094 ----- 0.462 -1.037 -0.237 RESID 100 (T): -0.838 -0.082 ----- 0.371 -0.936 -0.161 RESID 101 (L): 2.407 -0.035 ----- 0.538 -0.136 0.614 RESID 102 (K): 3.382 0.113 ----- -0.459 0.206 0.240 RESID 103 (V): -6.184 -0.161 ----- 0.484 1.191 -0.246 DATA CS_STAT_INFO N RMS: 2.697 ppm Count: 86 Average Difference: -0.430 +/- 2.678 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 97 Average Difference: 0.066 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 95 Average Difference: -0.106 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 93 Average Difference: 0.091 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 89 Average Difference: -0.157 +/- 0.487 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.690 -2.345 RESID 9 (A): HA 4.549 4.549 4.821 -0.272 RESID 9 (A): CA 50.151 50.151 50.377 -0.226 RESID 9 (A): CB 18.185 18.185 19.468 -1.283 RESID 9 (A): H 7.992 7.992 8.414 -0.422 RESID 10 (P): HA 4.299 4.299 4.449 -0.150 RESID 10 (P): CA 62.937 62.937 62.958 -0.021 RESID 10 (P): CB 31.902 31.902 31.049 0.853 RESID 11 (N): N 117.877 117.877 122.124 -4.247 RESID 11 (N): HA 4.646 4.646 4.638 0.008 RESID 11 (N): CA 53.077 53.077 53.846 -0.769 RESID 11 (N): CB 38.590 38.590 39.108 -0.518 RESID 11 (N): H 8.467 8.467 8.662 -0.195 RESID 12 (L): N 122.874 122.874 120.573 2.301 RESID 12 (L): HA 4.290 4.290 4.400 -0.110 RESID 12 (L): CA 55.170 55.170 56.016 -0.846 RESID 12 (L): CB 42.131 42.131 42.428 -0.297 RESID 12 (L): H 8.196 8.196 8.277 -0.081 RESID 13 (A): N 123.854 123.854 121.061 2.793 RESID 13 (A): HA 4.243 4.243 4.573 -0.330 RESID 13 (A): CA 52.672 52.672 51.426 1.246 RESID 13 (A): CB 18.923 18.923 20.875 -1.952 RESID 13 (A): H 8.214 8.214 7.654 0.560 RESID 14 (G): N 107.993 107.993 104.798 3.195 RESID 14 (G): CA 44.989 44.989 44.424 0.565 RESID 14 (G): H 8.246 8.246 8.460 -0.214 RESID 15 (A): N 123.594 123.594 120.951 2.643 RESID 15 (A): HA 4.330 4.330 4.018 0.312 RESID 15 (A): CA 52.147 52.147 52.103 0.044 RESID 15 (A): CB 18.941 18.941 17.203 1.738 RESID 15 (A): H 8.017 8.017 7.859 0.158 RESID 16 (V): N 119.010 119.010 111.620 7.390 RESID 16 (V): HA 4.036 4.036 3.976 0.060 RESID 16 (V): CA 62.127 62.127 64.120 -1.993 RESID 16 (V): CB 32.727 32.727 32.005 0.722 RESID 16 (V): H 8.060 8.060 8.091 -0.031 RESID 17 (E): N 124.211 124.211 118.554 5.657 RESID 17 (E): HA 4.429 4.429 4.503 -0.074 RESID 17 (E): CA 57.429 57.429 55.530 1.899 RESID 17 (E): CB 29.421 29.421 31.095 -1.674 RESID 17 (E): H 8.436 8.436 7.807 0.629 RESID 18 (F): HA 4.291 4.291 4.342 -0.051 RESID 18 (F): CA 60.955 60.955 60.492 0.463 RESID 18 (F): CB 38.464 38.464 39.510 -1.046 RESID 19 (S): N 112.147 112.147 114.581 -2.434 RESID 19 (S): HA 3.659 3.659 3.808 -0.149 RESID 19 (S): CA 61.576 61.576 62.008 -0.432 RESID 19 (S): CB 61.649 61.649 62.693 -1.044 RESID 19 (S): H 8.871 8.871 8.431 0.440 RESID 20 (D): N 120.916 120.916 121.382 -0.466 RESID 20 (D): HA 4.492 4.492 4.415 0.077 RESID 20 (D): CA 56.696 56.696 57.536 -0.840 RESID 20 (D): CB 40.543 40.543 40.646 -0.103 RESID 20 (D): H 7.019 7.019 7.548 -0.529 RESID 21 (V): HA 3.224 3.224 3.653 -0.429 RESID 21 (V): CA 66.801 66.801 65.606 1.195 RESID 21 (V): CB 31.741 31.741 31.197 0.544 RESID 22 (K): HA 3.435 3.435 3.947 -0.512 RESID 22 (K): CA 60.282 60.282 60.262 0.020 RESID 22 (K): CB 31.283 31.283 31.693 -0.410 RESID 23 (T): N 116.224 116.224 116.419 -0.195 RESID 23 (T): HA 3.796 3.796 4.199 -0.403 RESID 23 (T): CA 66.591 66.591 66.849 -0.258 RESID 23 (T): CB 68.361 68.361 68.722 -0.361 RESID 23 (T): H 7.391 7.391 7.403 -0.012 RESID 24 (L): HA 4.022 4.022 4.054 -0.032 RESID 24 (L): CA 57.911 57.911 58.135 -0.224 RESID 24 (L): CB 42.110 42.110 41.878 0.232 RESID 24 (L): H 7.699 7.699 7.987 -0.288 RESID 25 (L): N 118.389 118.389 119.370 -0.981 RESID 25 (L): HA 4.135 4.135 4.178 -0.043 RESID 25 (L): CA 57.864 57.864 57.996 -0.132 RESID 25 (L): CB 42.653 42.653 41.975 0.678 RESID 25 (L): H 8.331 8.331 8.204 0.127 RESID 26 (K): N 118.433 118.433 118.480 -0.047 RESID 26 (K): HA 3.833 3.833 3.816 0.017 RESID 26 (K): CA 60.095 60.095 59.523 0.572 RESID 26 (K): CB 31.623 31.623 31.888 -0.265 RESID 26 (K): H 8.464 8.464 7.799 0.665 RESID 27 (E): N 120.838 120.838 119.462 1.376 RESID 27 (E): HA 3.945 3.945 4.233 -0.288 RESID 27 (E): CA 59.509 59.509 59.286 0.223 RESID 27 (E): CB 29.199 29.199 29.592 -0.393 RESID 27 (E): H 8.246 8.246 7.983 0.263 RESID 28 (W): N 122.200 122.200 121.286 0.914 RESID 28 (W): HA 4.597 4.597 4.610 -0.013 RESID 28 (W): CA 59.443 59.443 60.386 -0.943 RESID 28 (W): CB 29.083 29.083 29.447 -0.364 RESID 28 (W): H 8.143 8.143 7.798 0.345 RESID 29 (I): N 114.954 114.954 117.096 -2.142 RESID 29 (I): HA 2.742 2.742 3.265 -0.523 RESID 29 (I): CA 62.759 62.759 62.834 -0.075 RESID 29 (I): CB 37.992 37.992 37.893 0.099 RESID 29 (I): H 7.999 7.999 7.572 0.427 RESID 30 (T): N 106.869 106.869 114.068 -7.199 RESID 30 (T): HA 4.117 4.117 4.169 -0.052 RESID 30 (T): CA 63.447 63.447 64.492 -1.045 RESID 30 (T): CB 70.045 70.045 69.022 1.023 RESID 30 (T): H 7.622 7.622 7.844 -0.222 RESID 31 (T): N 111.890 111.890 114.827 -2.937 RESID 31 (T): HA 4.503 4.503 4.143 0.360 RESID 31 (T): CA 63.231 63.231 64.368 -1.137 RESID 31 (T): CB 70.556 70.556 69.166 1.390 RESID 31 (T): H 7.588 7.588 8.047 -0.459 RESID 32 (I): N 123.663 123.663 121.671 1.992 RESID 32 (I): HA 4.499 4.499 4.329 0.170 RESID 32 (I): CA 59.426 59.426 59.932 -0.506 RESID 32 (I): CB 37.378 37.378 38.556 -1.178 RESID 32 (I): H 7.929 7.929 7.561 0.368 RESID 33 (S): N 119.544 119.544 116.821 2.723 RESID 33 (S): HA 4.523 4.523 4.784 -0.261 RESID 33 (S): CA 59.189 59.189 58.553 0.636 RESID 33 (S): CB 63.838 63.838 65.245 -1.407 RESID 33 (S): H 8.418 8.418 8.539 -0.121 RESID 34 (D): HA 4.821 4.821 4.899 -0.078 RESID 34 (D): CA 51.168 51.168 51.744 -0.576 RESID 34 (D): CB 41.139 41.139 41.975 -0.836 RESID 34 (D): H 7.730 7.730 8.241 -0.511 RESID 35 (P): HA 4.167 4.167 4.587 -0.420 RESID 35 (P): CA 62.085 62.085 62.907 -0.822 RESID 35 (P): CB 31.767 31.767 33.035 -1.268 RESID 36 (M): N 121.309 121.309 117.134 4.175 RESID 36 (M): HA 4.565 4.565 4.778 -0.213 RESID 36 (M): CA 53.867 53.867 53.482 0.385 RESID 36 (M): CB 32.411 32.411 35.117 -2.706 RESID 36 (M): H 9.165 9.165 7.837 1.328 RESID 37 (E): N 125.284 125.284 119.747 5.537 RESID 37 (E): HA 3.744 3.744 3.946 -0.202 RESID 37 (E): CA 60.307 60.307 59.600 0.707 RESID 37 (E): CB 29.448 29.448 28.983 0.465 RESID 37 (E): H 9.034 9.034 8.867 0.167 RESID 38 (E): N 116.000 116.000 117.821 -1.821 RESID 38 (E): HA 4.003 4.003 4.033 -0.030 RESID 38 (E): CA 59.588 59.588 59.026 0.562 RESID 38 (E): CB 29.280 29.280 28.929 0.351 RESID 38 (E): H 9.356 9.356 8.693 0.663 RESID 39 (D): N 118.974 118.974 120.622 -1.648 RESID 39 (D): HA 4.493 4.493 4.408 0.085 RESID 39 (D): CA 57.231 57.231 56.899 0.332 RESID 39 (D): CB 41.226 41.226 40.767 0.459 RESID 39 (D): H 7.169 7.169 7.765 -0.596 RESID 40 (I): N 120.269 120.269 120.462 -0.193 RESID 40 (I): HA 3.845 3.845 3.920 -0.075 RESID 40 (I): CA 65.345 65.345 65.153 0.193 RESID 40 (I): CB 37.500 37.500 38.226 -0.726 RESID 40 (I): H 7.766 7.766 7.736 0.030 RESID 41 (L): N 118.715 118.715 119.462 -0.747 RESID 41 (L): HA 4.131 4.131 4.076 0.055 RESID 41 (L): CA 57.835 57.835 57.460 0.375 RESID 41 (L): CB 40.819 40.819 41.505 -0.686 RESID 41 (L): H 8.726 8.726 8.394 0.332 RESID 42 (Q): N 119.539 119.539 118.838 0.701 RESID 42 (Q): HA 4.177 4.177 4.043 0.134 RESID 42 (Q): CA 59.241 59.241 58.608 0.633 RESID 42 (Q): CB 28.518 28.518 28.087 0.430 RESID 42 (Q): H 7.768 7.768 7.564 0.203 RESID 43 (V): N 121.194 121.194 115.342 5.852 RESID 43 (V): HA 3.787 3.787 3.786 0.001 RESID 43 (V): CA 66.760 66.760 65.873 0.887 RESID 43 (V): CB 31.423 31.423 31.237 0.186 RESID 43 (V): H 7.712 7.712 7.287 0.425 RESID 44 (V): N 120.876 120.876 120.523 0.353 RESID 44 (V): HA 3.422 3.422 3.714 -0.292 RESID 44 (V): CA 67.910 67.910 66.400 1.510 RESID 44 (V): CB 31.392 31.392 31.518 -0.126 RESID 44 (V): H 8.232 8.232 7.270 0.962 RESID 45 (R): N 120.934 120.934 119.417 1.517 RESID 45 (R): HA 4.148 4.148 4.016 0.132 RESID 45 (R): CA 58.593 58.593 58.623 -0.030 RESID 45 (R): CB 29.608 29.608 29.727 -0.119 RESID 45 (R): H 8.489 8.489 7.902 0.587 RESID 46 (Y): N 120.548 120.548 121.163 -0.615 RESID 46 (Y): HA 4.547 4.547 4.246 0.301 RESID 46 (Y): CA 60.926 60.926 61.535 -0.609 RESID 46 (Y): CB 38.447 38.447 37.993 0.454 RESID 46 (Y): H 7.870 7.870 7.852 0.018 RESID 47 (C): N 115.132 115.132 116.176 -1.044 RESID 47 (C): HA 3.738 3.738 3.867 -0.129 RESID 47 (C): CA 64.313 64.313 63.395 0.918 RESID 47 (C): CB 27.744 27.744 27.748 -0.004 RESID 47 (C): H 8.109 8.109 7.880 0.229 RESID 48 (T): N 114.153 114.153 115.876 -1.723 RESID 48 (T): HA 3.877 3.877 4.177 -0.300 RESID 48 (T): CA 66.755 66.755 66.069 0.686 RESID 48 (T): CB 67.593 67.593 68.085 -0.492 RESID 48 (T): H 8.776 8.776 7.813 0.963 RESID 49 (D): N 126.528 126.528 121.749 4.779 RESID 49 (D): HA 4.425 4.425 4.885 -0.460 RESID 49 (D): CA 57.688 57.688 57.199 0.489 RESID 49 (D): CB 39.249 39.249 41.002 -1.752 RESID 49 (D): H 8.697 8.697 8.153 0.544 RESID 50 (L): HA 3.924 3.924 4.162 -0.238 RESID 50 (L): CA 58.157 58.157 57.506 0.651 RESID 50 (L): CB 41.408 41.408 41.998 -0.590 RESID 51 (I): N 118.832 118.832 117.462 1.370 RESID 51 (I): HA 3.417 3.417 3.733 -0.316 RESID 51 (I): CA 66.261 66.261 64.928 1.333 RESID 51 (I): CB 37.691 37.691 37.490 0.201 RESID 51 (I): H 7.639 7.639 7.502 0.137 RESID 52 (E): N 123.247 123.247 119.405 3.842 RESID 52 (E): HA 4.001 4.001 4.115 -0.114 RESID 52 (E): CA 59.592 59.592 58.717 0.875 RESID 52 (E): CB 29.068 29.068 29.570 -0.501 RESID 52 (E): H 8.506 8.506 8.224 0.282 RESID 53 (E): N 116.384 116.384 116.407 -0.023 RESID 53 (E): HA 4.294 4.294 4.444 -0.150 RESID 53 (E): CA 55.907 55.907 55.919 -0.012 RESID 53 (E): CB 29.710 29.710 29.513 0.197 RESID 53 (E): H 7.716 7.716 7.619 0.097 RESID 54 (K): N 116.934 116.934 114.586 2.348 RESID 54 (K): HA 3.662 3.662 3.970 -0.308 RESID 54 (K): CA 57.278 57.278 58.086 -0.808 RESID 54 (K): CB 29.785 29.785 30.218 -0.433 RESID 54 (K): H 8.089 8.089 7.513 0.576 RESID 55 (D): N 122.549 122.549 118.935 3.614 RESID 55 (D): HA 5.058 5.058 4.796 0.262 RESID 55 (D): CA 51.306 51.306 53.951 -2.645 RESID 55 (D): CB 38.856 38.856 40.040 -1.184 RESID 55 (D): H 8.497 8.497 8.472 0.025 RESID 56 (L): N 119.627 119.627 116.715 2.912 RESID 56 (L): HA 3.901 3.901 4.364 -0.463 RESID 56 (L): CA 56.528 56.528 55.332 1.196 RESID 56 (L): CB 40.034 40.034 40.343 -0.309 RESID 56 (L): H 7.578 7.578 7.882 -0.304 RESID 57 (E): N 121.433 121.433 121.301 0.132 RESID 57 (E): HA 4.041 4.041 3.875 0.166 RESID 57 (E): CA 59.321 59.321 59.816 -0.495 RESID 57 (E): CB 29.229 29.229 28.846 0.383 RESID 57 (E): H 8.614 8.614 8.465 0.149 RESID 58 (K): N 119.832 119.832 118.042 1.790 RESID 58 (K): HA 3.760 3.760 3.879 -0.119 RESID 58 (K): CA 59.273 59.273 58.129 1.144 RESID 58 (K): CB 32.370 32.370 32.072 0.298 RESID 58 (K): H 7.527 7.527 7.684 -0.157 RESID 59 (L): N 117.844 117.844 121.701 -3.857 RESID 59 (L): HA 3.912 3.912 3.974 -0.062 RESID 59 (L): CA 57.865 57.865 57.849 0.016 RESID 59 (L): CB 41.382 41.382 41.495 -0.112 RESID 59 (L): H 7.570 7.570 7.624 -0.054 RESID 60 (D): N 117.630 117.630 118.076 -0.446 RESID 60 (D): HA 4.273 4.273 4.279 -0.006 RESID 60 (D): CA 57.695 57.695 57.370 0.326 RESID 60 (D): CB 42.074 42.074 40.966 1.108 RESID 60 (D): H 7.849 7.849 8.107 -0.258 RESID 61 (L): N 116.500 116.500 118.346 -1.846 RESID 61 (L): HA 3.924 3.924 4.129 -0.205 RESID 61 (L): CA 57.886 57.886 56.877 1.009 RESID 61 (L): CB 41.825 41.825 41.553 0.272 RESID 61 (L): H 7.484 7.484 7.316 0.168 RESID 62 (V): N 120.681 120.681 119.062 1.619 RESID 62 (V): HA 3.963 3.963 4.066 -0.103 RESID 62 (V): CA 66.843 66.843 66.204 0.639 RESID 62 (V): CB 31.954 31.954 31.127 0.827 RESID 62 (V): H 8.682 8.682 7.292 1.390 RESID 63 (I): N 122.448 122.448 118.658 3.790 RESID 63 (I): HA 3.995 3.995 3.821 0.174 RESID 63 (I): CA 63.777 63.777 64.109 -0.331 RESID 63 (I): CB 35.707 35.707 36.408 -0.701 RESID 63 (I): H 8.824 8.824 7.945 0.879 RESID 64 (K): N 118.898 118.898 119.048 -0.150 RESID 64 (K): HA 3.889 3.889 4.111 -0.222 RESID 64 (K): CA 60.416 60.416 59.382 1.034 RESID 64 (K): CB 32.563 32.563 32.255 0.308 RESID 64 (K): H 8.368 8.368 7.704 0.664 RESID 65 (Y): N 121.217 121.217 121.510 -0.293 RESID 65 (Y): HA 4.330 4.330 4.355 -0.025 RESID 65 (Y): CA 61.779 61.779 60.848 0.931 RESID 65 (Y): CB 38.898 38.898 38.755 0.143 RESID 65 (Y): H 8.200 8.200 7.486 0.714 RESID 66 (M): N 116.741 116.741 118.240 -1.499 RESID 66 (M): HA 3.682 3.682 4.072 -0.390 RESID 66 (M): CA 60.444 60.444 58.911 1.533 RESID 66 (M): CB 33.627 33.627 33.032 0.595 RESID 66 (M): H 8.681 8.681 8.796 -0.115 RESID 67 (K): N 119.826 119.826 117.768 2.058 RESID 67 (K): HA 2.637 2.637 3.244 -0.607 RESID 67 (K): CA 59.949 59.949 58.549 1.400 RESID 67 (K): CB 32.596 32.596 31.579 1.017 RESID 67 (K): H 8.563 8.563 7.766 0.797 RESID 68 (R): N 116.343 116.343 118.994 -2.651 RESID 68 (R): HA 3.859 3.859 4.091 -0.232 RESID 68 (R): CA 58.254 58.254 58.254 0.000 RESID 68 (R): CB 29.605 29.605 29.797 -0.192 RESID 68 (R): H 7.117 7.117 7.564 -0.447 RESID 69 (L): N 116.573 116.573 121.184 -4.611 RESID 69 (L): HA 3.847 3.847 4.104 -0.257 RESID 69 (L): CA 56.861 56.861 56.918 -0.057 RESID 69 (L): CB 42.950 42.950 42.045 0.905 RESID 69 (L): H 7.360 7.360 7.647 -0.287 RESID 70 (M): N 115.874 115.874 116.958 -1.084 RESID 70 (M): HA 3.823 3.823 3.814 0.009 RESID 70 (M): CA 59.195 59.195 58.548 0.647 RESID 70 (M): CB 32.315 32.315 32.217 0.098 RESID 70 (M): H 8.769 8.769 7.554 1.215 RESID 71 (Q): N 114.286 114.286 117.657 -3.371 RESID 71 (Q): HA 4.416 4.416 3.948 0.468 RESID 71 (Q): CA 56.527 56.527 58.403 -1.876 RESID 71 (Q): CB 27.446 27.446 28.554 -1.108 RESID 71 (Q): H 7.522 7.522 7.646 -0.124 RESID 72 (Q): N 117.645 117.645 115.860 1.785 RESID 72 (Q): HA 4.198 4.198 4.026 0.172 RESID 72 (Q): CA 56.549 56.549 56.862 -0.313 RESID 72 (Q): CB 28.824 28.824 28.505 0.319 RESID 72 (Q): H 7.279 7.279 7.490 -0.211 RESID 73 (S): N 113.600 113.600 115.704 -2.104 RESID 73 (S): HA 4.504 4.504 4.417 0.087 RESID 73 (S): CA 57.600 57.600 58.127 -0.527 RESID 73 (S): CB 63.542 63.542 64.844 -1.302 RESID 73 (S): H 7.588 7.588 7.577 0.011 RESID 74 (V): N 121.652 121.652 121.807 -0.155 RESID 74 (V): HA 4.136 4.136 4.178 -0.042 RESID 74 (V): CA 62.985 62.985 62.053 0.932 RESID 74 (V): CB 31.797 31.797 32.343 -0.546 RESID 74 (V): H 8.300 8.300 8.417 -0.117 RESID 75 (E): N 120.481 120.481 120.783 -0.302 RESID 75 (E): HA 4.415 4.415 4.261 0.154 RESID 75 (E): CA 56.061 56.061 57.142 -1.081 RESID 75 (E): CB 29.153 29.153 30.006 -0.853 RESID 75 (E): H 8.486 8.486 8.298 0.188 RESID 76 (S): HA 4.498 4.498 4.164 0.334 RESID 76 (S): CA 59.426 59.426 61.234 -1.808 RESID 76 (S): CB 64.071 64.071 62.972 1.099 RESID 76 (S): H 8.142 8.142 8.947 -0.805 RESID 77 (V): N 122.712 122.712 121.529 1.183 RESID 77 (V): HA 4.036 4.036 3.777 0.259 RESID 77 (V): CA 64.600 64.600 64.570 0.030 RESID 77 (V): CB 30.843 30.843 31.072 -0.229 RESID 77 (V): H 8.750 8.750 7.896 0.854 RESID 78 (W): N 121.247 121.247 120.218 1.029 RESID 78 (W): HA 4.507 4.507 4.308 0.199 RESID 78 (W): CA 59.753 59.753 60.653 -0.900 RESID 78 (W): CB 29.332 29.332 29.374 -0.042 RESID 78 (W): H 7.837 7.837 7.529 0.308 RESID 79 (N): N 119.032 119.032 116.985 2.047 RESID 79 (N): HA 4.382 4.382 4.497 -0.115 RESID 79 (N): CA 57.406 57.406 56.787 0.619 RESID 79 (N): CB 38.813 38.813 38.404 0.409 RESID 79 (N): H 7.856 7.856 8.182 -0.326 RESID 80 (M): N 117.280 117.280 118.159 -0.879 RESID 80 (M): HA 4.383 4.383 4.424 -0.041 RESID 80 (M): CA 58.111 58.111 57.362 0.749 RESID 80 (M): CB 32.350 32.350 31.881 0.469 RESID 80 (M): H 7.765 7.765 8.269 -0.504 RESID 81 (A): N 123.582 123.582 123.445 0.137 RESID 81 (A): HA 4.220 4.220 4.093 0.127 RESID 81 (A): CA 54.997 54.997 55.279 -0.282 RESID 81 (A): CB 17.615 17.615 17.876 -0.261 RESID 81 (A): H 8.019 8.019 7.747 0.272 RESID 82 (F): N 117.853 117.853 119.563 -1.710 RESID 82 (F): HA 4.201 4.201 4.253 -0.052 RESID 82 (F): CA 62.679 62.679 60.508 2.171 RESID 82 (F): CB 38.078 38.078 38.762 -0.684 RESID 82 (F): H 8.455 8.455 8.189 0.266 RESID 83 (D): N 118.244 118.244 118.974 -0.730 RESID 83 (D): HA 4.250 4.250 3.959 0.291 RESID 83 (D): CA 57.602 57.602 57.409 0.193 RESID 83 (D): CB 40.117 40.117 40.683 -0.566 RESID 83 (D): H 7.615 7.615 7.987 -0.372 RESID 84 (F): N 120.090 120.090 119.612 0.478 RESID 84 (F): HA 4.319 4.319 4.251 0.068 RESID 84 (F): CA 61.110 61.110 61.190 -0.080 RESID 84 (F): CB 39.225 39.225 39.594 -0.369 RESID 84 (F): H 7.849 7.849 7.526 0.323 RESID 85 (I): N 122.915 122.915 119.928 2.987 RESID 85 (I): HA 3.372 3.372 3.610 -0.238 RESID 85 (I): CA 65.864 65.864 65.889 -0.025 RESID 85 (I): CB 38.422 38.422 38.039 0.383 RESID 85 (I): H 8.687 8.687 8.740 -0.053 RESID 86 (L): N 119.481 119.481 117.090 2.391 RESID 86 (L): HA 3.715 3.715 3.974 -0.259 RESID 86 (L): CA 57.875 57.875 58.533 -0.659 RESID 86 (L): CB 40.602 40.602 40.512 0.090 RESID 86 (L): H 8.682 8.682 8.212 0.470 RESID 87 (D): N 118.290 118.290 118.962 -0.672 RESID 87 (D): HA 4.255 4.255 4.143 0.112 RESID 87 (D): CA 57.604 57.604 56.993 0.611 RESID 87 (D): CB 40.580 40.580 40.398 0.182 RESID 87 (D): H 8.301 8.301 7.644 0.657 RESID 88 (N): N 115.606 115.606 117.838 -2.232 RESID 88 (N): HA 4.139 4.139 4.390 -0.251 RESID 88 (N): CA 57.067 57.067 56.162 0.905 RESID 88 (N): CB 39.734 39.734 39.026 0.709 RESID 88 (N): H 7.421 7.421 7.483 -0.062 RESID 89 (V): N 120.092 120.092 117.975 2.117 RESID 89 (V): HA 3.421 3.421 3.751 -0.330 RESID 89 (V): CA 66.777 66.777 65.749 1.028 RESID 89 (V): CB 31.592 31.592 31.554 0.038 RESID 89 (V): H 8.367 8.367 7.567 0.800 RESID 90 (Q): N 118.315 118.315 118.258 0.057 RESID 90 (Q): HA 4.427 4.427 4.173 0.254 RESID 90 (Q): CA 58.918 58.918 57.905 1.013 RESID 90 (Q): CB 28.471 28.471 28.178 0.293 RESID 90 (Q): H 8.780 8.780 8.528 0.252 RESID 91 (V): N 118.757 118.757 120.767 -2.010 RESID 91 (V): HA 3.720 3.720 3.724 -0.004 RESID 91 (V): CA 66.303 66.303 65.678 0.625 RESID 91 (V): CB 31.641 31.641 31.878 -0.237 RESID 91 (V): H 7.640 7.640 7.199 0.441 RESID 92 (V): N 120.289 120.289 120.012 0.277 RESID 92 (V): HA 3.728 3.728 3.633 0.095 RESID 92 (V): CA 66.270 66.270 66.340 -0.070 RESID 92 (V): CB 31.354 31.354 32.048 -0.694 RESID 92 (V): H 7.382 7.382 8.175 -0.793 RESID 93 (L): N 123.817 123.817 116.869 6.948 RESID 93 (L): HA 4.038 4.038 4.268 -0.230 RESID 93 (L): CA 58.777 58.777 57.789 0.988 RESID 93 (L): CB 41.790 41.790 41.476 0.314 RESID 93 (L): H 8.813 8.813 7.458 1.355 RESID 94 (Q): N 119.660 119.660 119.523 0.137 RESID 94 (Q): HA 3.990 3.990 4.274 -0.284 RESID 94 (Q): CA 58.977 58.977 58.571 0.406 RESID 94 (Q): CB 28.270 28.270 28.441 -0.171 RESID 94 (Q): H 8.469 8.469 7.769 0.700 RESID 95 (Q): N 117.593 117.593 117.117 0.476 RESID 95 (Q): HA 4.068 4.068 4.161 -0.093 RESID 95 (Q): CA 57.991 57.991 58.171 -0.180 RESID 95 (Q): CB 28.548 28.548 28.751 -0.203 RESID 95 (Q): H 8.088 8.088 7.692 0.396 RESID 96 (T): N 113.065 113.065 112.322 0.743 RESID 96 (T): HA 4.003 4.003 4.140 -0.137 RESID 96 (T): CA 64.857 64.857 64.047 0.810 RESID 96 (T): CB 69.618 69.618 69.240 0.378 RESID 96 (T): H 7.970 7.970 7.674 0.296 RESID 97 (Y): N 118.178 118.178 118.442 -0.264 RESID 97 (Y): HA 4.717 4.717 4.565 0.152 RESID 97 (Y): CA 58.312 58.312 59.697 -1.385 RESID 97 (Y): CB 40.223 40.223 39.760 0.463 RESID 97 (Y): H 8.438 8.438 8.439 -0.001 RESID 98 (G): N 109.735 109.735 104.305 5.430 RESID 98 (G): CA 45.908 45.908 45.183 0.725 RESID 98 (G): H 8.014 8.014 8.133 -0.119 RESID 99 (S): N 114.137 114.137 115.180 -1.043 RESID 99 (S): HA 4.642 4.642 4.831 -0.189 RESID 99 (S): CA 57.226 57.226 56.851 0.375 RESID 99 (S): CB 64.294 64.294 65.128 -0.834 RESID 99 (S): H 7.666 7.666 7.915 -0.249 RESID 100 (T): N 110.514 110.514 110.228 0.286 RESID 100 (T): HA 4.424 4.424 4.569 -0.145 RESID 100 (T): CA 60.964 60.964 60.582 0.382 RESID 100 (T): CB 70.303 70.303 70.933 -0.631 RESID 100 (T): H 7.899 7.899 7.942 -0.043 RESID 101 (L): N 124.047 124.047 121.508 2.539 RESID 101 (L): HA 4.313 4.313 4.544 -0.231 RESID 101 (L): CA 54.930 54.930 54.432 0.498 RESID 101 (L): CB 42.501 42.501 43.161 -0.660 RESID 101 (L): H 8.847 8.847 8.298 0.549 RESID 102 (K): N 124.883 124.883 121.500 3.383 RESID 102 (K): HA 4.415 4.415 4.378 0.037 RESID 102 (K): CA 55.588 55.588 56.021 -0.433 RESID 102 (K): CB 32.596 32.596 32.829 -0.233 RESID 102 (K): H 8.578 8.578 8.368 0.210 RESID 103 (V): N 122.753 122.753 127.960 -5.207 RESID 103 (V): HA 4.237 4.237 4.428 -0.191 RESID 103 (V): CA 61.956 61.956 61.760 0.196 RESID 103 (V): CB 32.747 32.747 31.558 1.188 RESID 103 (V): H 8.348 8.348 8.546 -0.198 N HA C CA CB H RESID 10 (P): ----- -0.150 ----- -0.021 0.853 ----- RESID 11 (N): -4.247 0.008 ----- -0.769 -0.518 -0.195 RESID 12 (L): 2.301 -0.110 ----- -0.846 -0.297 -0.081 RESID 13 (A): 2.793 -0.330 ----- 1.246 -1.952 0.560 RESID 14 (G): 3.195 ----- ----- 0.565 ----- -0.214 RESID 15 (A): 2.643 0.312 ----- 0.044 1.738 0.158 RESID 16 (V): 7.390 0.060 ----- -1.993 0.722 -0.031 RESID 17 (E): 5.657 -0.074 ----- 1.899 -1.674 0.629 RESID 18 (F): ----- -0.051 ----- 0.463 -1.046 ----- RESID 19 (S): -2.434 -0.149 ----- -0.432 -1.044 0.440 RESID 20 (D): -0.466 0.077 ----- -0.840 -0.103 -0.529 RESID 21 (V): ----- -0.429 ----- 1.195 0.544 ----- RESID 22 (K): ----- -0.512 ----- 0.020 -0.410 ----- RESID 23 (T): -0.195 -0.403 ----- -0.258 -0.361 -0.012 RESID 24 (L): ----- -0.032 ----- -0.224 0.232 -0.288 RESID 25 (L): -0.981 -0.043 ----- -0.132 0.678 0.127 RESID 26 (K): -0.047 0.017 ----- 0.572 -0.265 0.665 RESID 27 (E): 1.376 -0.288 ----- 0.223 -0.393 0.263 RESID 28 (W): 0.914 -0.013 ----- -0.943 -0.364 0.345 RESID 29 (I): -2.142 -0.523 ----- -0.075 0.099 0.427 RESID 30 (T): -7.199 -0.052 ----- -1.045 1.023 -0.222 RESID 31 (T): -2.937 0.360 ----- -1.137 1.390 -0.459 RESID 32 (I): 1.992 0.170 ----- -0.506 -1.178 0.368 RESID 33 (S): 2.723 -0.261 ----- 0.636 -1.407 -0.121 RESID 34 (D): ----- -0.078 ----- -0.576 -0.836 -0.511 RESID 35 (P): ----- -0.420 ----- -0.822 -1.268 ----- RESID 36 (M): 4.175 -0.213 ----- 0.385 -2.706 1.328 RESID 37 (E): 5.537 -0.202 ----- 0.707 0.465 0.167 RESID 38 (E): -1.821 -0.030 ----- 0.562 0.351 0.663 RESID 39 (D): -1.648 0.085 ----- 0.332 0.459 -0.596 RESID 40 (I): -0.193 -0.075 ----- 0.193 -0.726 0.030 RESID 41 (L): -0.747 0.055 ----- 0.375 -0.686 0.332 RESID 42 (Q): 0.701 0.134 ----- 0.633 0.430 0.203 RESID 43 (V): 5.852 0.001 ----- 0.887 0.186 0.425 RESID 44 (V): 0.353 -0.292 ----- 1.510 -0.126 0.962 RESID 45 (R): 1.517 0.132 ----- -0.030 -0.119 0.587 RESID 46 (Y): -0.615 0.301 ----- -0.609 0.454 0.018 RESID 47 (C): -1.044 -0.129 ----- 0.918 -0.004 0.229 RESID 48 (T): -1.723 -0.300 ----- 0.686 -0.492 0.963 RESID 49 (D): 4.779 -0.460 ----- 0.489 -1.752 0.544 RESID 50 (L): ----- -0.238 ----- 0.651 -0.590 ----- RESID 51 (I): 1.370 -0.316 ----- 1.333 0.201 0.137 RESID 52 (E): 3.842 -0.114 ----- 0.875 -0.501 0.282 RESID 53 (E): -0.023 -0.150 ----- -0.012 0.197 0.097 RESID 54 (K): 2.348 -0.308 ----- -0.808 -0.433 0.576 RESID 55 (D): 3.614 0.262 ----- -2.645 -1.184 0.025 RESID 56 (L): 2.912 -0.463 ----- 1.196 -0.309 -0.304 RESID 57 (E): 0.132 0.166 ----- -0.495 0.383 0.149 RESID 58 (K): 1.790 -0.119 ----- 1.144 0.298 -0.157 RESID 59 (L): -3.857 -0.062 ----- 0.016 -0.112 -0.054 RESID 60 (D): -0.446 -0.006 ----- 0.326 1.108 -0.258 RESID 61 (L): -1.846 -0.205 ----- 1.009 0.272 0.168 RESID 62 (V): 1.619 -0.103 ----- 0.639 0.827 1.390 RESID 63 (I): 3.790 0.174 ----- -0.331 -0.701 0.879 RESID 64 (K): -0.150 -0.222 ----- 1.034 0.308 0.664 RESID 65 (Y): -0.293 -0.025 ----- 0.931 0.143 0.714 RESID 66 (M): -1.499 -0.390 ----- 1.533 0.595 -0.115 RESID 67 (K): 2.058 -0.607 ----- 1.400 1.017 0.797 RESID 68 (R): -2.651 -0.232 ----- 0.000 -0.192 -0.447 RESID 69 (L): -4.611 -0.257 ----- -0.057 0.905 -0.287 RESID 70 (M): -1.084 0.009 ----- 0.647 0.098 1.215 RESID 71 (Q): -3.371 0.468 ----- -1.876 -1.108 -0.124 RESID 72 (Q): 1.785 0.172 ----- -0.313 0.319 -0.211 RESID 73 (S): -2.104 0.087 ----- -0.527 -1.302 0.011 RESID 74 (V): -0.155 -0.042 ----- 0.932 -0.546 -0.117 RESID 75 (E): -0.302 0.154 ----- -1.081 -0.853 0.188 RESID 76 (S): ----- 0.334 ----- -1.808 1.099 -0.805 RESID 77 (V): 1.183 0.259 ----- 0.030 -0.229 0.854 RESID 78 (W): 1.029 0.199 ----- -0.900 -0.042 0.308 RESID 79 (N): 2.047 -0.115 ----- 0.619 0.409 -0.326 RESID 80 (M): -0.879 -0.041 ----- 0.749 0.469 -0.504 RESID 81 (A): 0.137 0.127 ----- -0.282 -0.261 0.272 RESID 82 (F): -1.710 -0.052 ----- 2.171 -0.684 0.266 RESID 83 (D): -0.730 0.291 ----- 0.193 -0.566 -0.372 RESID 84 (F): 0.478 0.068 ----- -0.080 -0.369 0.323 RESID 85 (I): 2.987 -0.238 ----- -0.025 0.383 -0.053 RESID 86 (L): 2.391 -0.259 ----- -0.659 0.090 0.470 RESID 87 (D): -0.672 0.112 ----- 0.611 0.182 0.657 RESID 88 (N): -2.232 -0.251 ----- 0.905 0.709 -0.062 RESID 89 (V): 2.117 -0.330 ----- 1.028 0.038 0.800 RESID 90 (Q): 0.057 0.254 ----- 1.013 0.293 0.252 RESID 91 (V): -2.010 -0.004 ----- 0.625 -0.237 0.441 RESID 92 (V): 0.277 0.095 ----- -0.070 -0.694 -0.793 RESID 93 (L): 6.948 -0.230 ----- 0.988 0.314 1.355 RESID 94 (Q): 0.137 -0.284 ----- 0.406 -0.171 0.700 RESID 95 (Q): 0.476 -0.093 ----- -0.180 -0.203 0.396 RESID 96 (T): 0.743 -0.137 ----- 0.810 0.378 0.296 RESID 97 (Y): -0.264 0.152 ----- -1.385 0.463 -0.001 RESID 98 (G): 5.430 ----- ----- 0.725 ----- -0.119 RESID 99 (S): -1.043 -0.189 ----- 0.375 -0.834 -0.249 RESID 100 (T): 0.286 -0.145 ----- 0.382 -0.631 -0.043 RESID 101 (L): 2.539 -0.231 ----- 0.498 -0.660 0.549 RESID 102 (K): 3.383 0.037 ----- -0.433 -0.233 0.210 RESID 103 (V): -5.207 -0.191 ----- 0.196 1.188 -0.198 DATA CS_STAT_INFO N RMS: 2.745 ppm Count: 86 Average Difference: -0.510 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 97 Average Difference: 0.074 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 95 Average Difference: -0.159 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 0.782 ppm Count: 93 Average Difference: 0.133 +/- 0.775 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 89 Average Difference: -0.186 +/- 0.473 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.710 -2.365 RESID 9 (A): HA 4.549 4.549 4.675 -0.126 RESID 9 (A): CA 50.151 50.151 50.762 -0.611 RESID 9 (A): CB 18.185 18.185 18.989 -0.804 RESID 9 (A): H 7.992 7.992 8.106 -0.114 RESID 10 (P): HA 4.299 4.299 4.369 -0.070 RESID 10 (P): CA 62.937 62.937 62.909 0.028 RESID 10 (P): CB 31.902 31.902 32.037 -0.135 RESID 11 (N): N 117.877 117.877 118.825 -0.948 RESID 11 (N): HA 4.646 4.646 4.514 0.132 RESID 11 (N): CA 53.077 53.077 53.742 -0.665 RESID 11 (N): CB 38.590 38.590 38.024 0.566 RESID 11 (N): H 8.467 8.467 8.192 0.275 RESID 12 (L): N 122.874 122.874 124.614 -1.740 RESID 12 (L): HA 4.290 4.290 4.395 -0.105 RESID 12 (L): CA 55.170 55.170 56.276 -1.106 RESID 12 (L): CB 42.131 42.131 42.507 -0.376 RESID 12 (L): H 8.196 8.196 8.141 0.055 RESID 13 (A): N 123.854 123.854 121.608 2.246 RESID 13 (A): HA 4.243 4.243 4.525 -0.282 RESID 13 (A): CA 52.672 52.672 51.563 1.109 RESID 13 (A): CB 18.923 18.923 19.774 -0.852 RESID 13 (A): H 8.214 8.214 7.867 0.347 RESID 14 (G): N 107.993 107.993 105.599 2.394 RESID 14 (G): CA 44.989 44.989 45.395 -0.407 RESID 14 (G): H 8.246 8.246 8.307 -0.061 RESID 15 (A): N 123.594 123.594 122.330 1.264 RESID 15 (A): HA 4.330 4.330 4.163 0.167 RESID 15 (A): CA 52.147 52.147 52.012 0.135 RESID 15 (A): CB 18.941 18.941 17.243 1.698 RESID 15 (A): H 8.017 8.017 7.887 0.130 RESID 16 (V): N 119.010 119.010 115.344 3.666 RESID 16 (V): HA 4.036 4.036 3.957 0.079 RESID 16 (V): CA 62.127 62.127 64.557 -2.430 RESID 16 (V): CB 32.727 32.727 31.718 1.009 RESID 16 (V): H 8.060 8.060 8.314 -0.254 RESID 17 (E): N 124.211 124.211 120.532 3.679 RESID 17 (E): HA 4.429 4.429 4.242 0.187 RESID 17 (E): CA 57.429 57.429 55.606 1.823 RESID 17 (E): CB 29.421 29.421 29.427 -0.006 RESID 17 (E): H 8.436 8.436 8.043 0.393 RESID 18 (F): HA 4.291 4.291 4.221 0.070 RESID 18 (F): CA 60.955 60.955 60.397 0.558 RESID 18 (F): CB 38.464 38.464 39.058 -0.594 RESID 19 (S): N 112.147 112.147 113.396 -1.249 RESID 19 (S): HA 3.659 3.659 3.803 -0.144 RESID 19 (S): CA 61.576 61.576 61.062 0.514 RESID 19 (S): CB 61.649 61.649 62.358 -0.709 RESID 19 (S): H 8.871 8.871 8.302 0.569 RESID 20 (D): N 120.916 120.916 121.779 -0.863 RESID 20 (D): HA 4.492 4.492 4.527 -0.035 RESID 20 (D): CA 56.696 56.696 56.170 0.526 RESID 20 (D): CB 40.543 40.543 41.179 -0.637 RESID 20 (D): H 7.019 7.019 7.623 -0.604 RESID 21 (V): HA 3.224 3.224 3.560 -0.336 RESID 21 (V): CA 66.801 66.801 66.053 0.748 RESID 21 (V): CB 31.741 31.741 31.375 0.366 RESID 22 (K): HA 3.435 3.435 3.956 -0.521 RESID 22 (K): CA 60.282 60.282 59.818 0.464 RESID 22 (K): CB 31.283 31.283 31.123 0.160 RESID 23 (T): N 116.224 116.224 116.806 -0.582 RESID 23 (T): HA 3.796 3.796 4.171 -0.375 RESID 23 (T): CA 66.591 66.591 66.345 0.246 RESID 23 (T): CB 68.361 68.361 68.403 -0.042 RESID 23 (T): H 7.391 7.391 7.479 -0.088 RESID 24 (L): HA 4.022 4.022 4.116 -0.094 RESID 24 (L): CA 57.911 57.911 58.217 -0.306 RESID 24 (L): CB 42.110 42.110 41.870 0.241 RESID 24 (L): H 7.699 7.699 7.545 0.154 RESID 25 (L): N 118.389 118.389 119.771 -1.382 RESID 25 (L): HA 4.135 4.135 4.206 -0.071 RESID 25 (L): CA 57.864 57.864 58.372 -0.508 RESID 25 (L): CB 42.653 42.653 41.915 0.738 RESID 25 (L): H 8.331 8.331 8.391 -0.060 RESID 26 (K): N 118.433 118.433 119.098 -0.665 RESID 26 (K): HA 3.833 3.833 3.864 -0.031 RESID 26 (K): CA 60.095 60.095 59.330 0.765 RESID 26 (K): CB 31.623 31.623 32.066 -0.443 RESID 26 (K): H 8.464 8.464 8.325 0.139 RESID 27 (E): N 120.838 120.838 119.076 1.762 RESID 27 (E): HA 3.945 3.945 4.256 -0.311 RESID 27 (E): CA 59.509 59.509 59.093 0.416 RESID 27 (E): CB 29.199 29.199 29.601 -0.402 RESID 27 (E): H 8.246 8.246 8.331 -0.085 RESID 28 (W): N 122.200 122.200 121.819 0.381 RESID 28 (W): HA 4.597 4.597 4.619 -0.022 RESID 28 (W): CA 59.443 59.443 60.709 -1.266 RESID 28 (W): CB 29.083 29.083 29.436 -0.353 RESID 28 (W): H 8.143 8.143 8.117 0.026 RESID 29 (I): N 114.954 114.954 116.484 -1.530 RESID 29 (I): HA 2.742 2.742 3.368 -0.626 RESID 29 (I): CA 62.759 62.759 62.431 0.328 RESID 29 (I): CB 37.992 37.992 38.173 -0.181 RESID 29 (I): H 7.999 7.999 7.359 0.640 RESID 30 (T): N 106.869 106.869 111.294 -4.425 RESID 30 (T): HA 4.117 4.117 4.080 0.037 RESID 30 (T): CA 63.447 63.447 64.472 -1.025 RESID 30 (T): CB 70.045 70.045 69.390 0.655 RESID 30 (T): H 7.622 7.622 7.432 0.190 RESID 31 (T): N 111.890 111.890 115.194 -3.304 RESID 31 (T): HA 4.503 4.503 4.152 0.351 RESID 31 (T): CA 63.231 63.231 65.031 -1.800 RESID 31 (T): CB 70.556 70.556 69.076 1.480 RESID 31 (T): H 7.588 7.588 8.087 -0.499 RESID 32 (I): N 123.663 123.663 121.522 2.141 RESID 32 (I): HA 4.499 4.499 4.313 0.186 RESID 32 (I): CA 59.426 59.426 60.062 -0.636 RESID 32 (I): CB 37.378 37.378 38.032 -0.654 RESID 32 (I): H 7.929 7.929 7.592 0.337 RESID 33 (S): N 119.544 119.544 117.136 2.408 RESID 33 (S): HA 4.523 4.523 4.737 -0.214 RESID 33 (S): CA 59.189 59.189 59.552 -0.363 RESID 33 (S): CB 63.838 63.838 65.237 -1.399 RESID 33 (S): H 8.418 8.418 8.567 -0.149 RESID 34 (D): HA 4.821 4.821 4.891 -0.070 RESID 34 (D): CA 51.168 51.168 52.364 -1.196 RESID 34 (D): CB 41.139 41.139 41.581 -0.442 RESID 34 (D): H 7.730 7.730 8.215 -0.485 RESID 35 (P): HA 4.167 4.167 4.433 -0.266 RESID 35 (P): CA 62.085 62.085 62.877 -0.792 RESID 35 (P): CB 31.767 31.767 32.959 -1.192 RESID 36 (M): N 121.309 121.309 118.338 2.971 RESID 36 (M): HA 4.565 4.565 4.638 -0.073 RESID 36 (M): CA 53.867 53.867 53.785 0.082 RESID 36 (M): CB 32.411 32.411 34.524 -2.113 RESID 36 (M): H 9.165 9.165 8.662 0.503 RESID 37 (E): N 125.284 125.284 120.281 5.003 RESID 37 (E): HA 3.744 3.744 3.929 -0.185 RESID 37 (E): CA 60.307 60.307 59.490 0.817 RESID 37 (E): CB 29.448 29.448 29.002 0.446 RESID 37 (E): H 9.034 9.034 8.896 0.138 RESID 38 (E): N 116.000 116.000 117.881 -1.881 RESID 38 (E): HA 4.003 4.003 4.092 -0.089 RESID 38 (E): CA 59.588 59.588 58.955 0.634 RESID 38 (E): CB 29.280 29.280 28.880 0.401 RESID 38 (E): H 9.356 9.356 8.879 0.477 RESID 39 (D): N 118.974 118.974 121.089 -2.115 RESID 39 (D): HA 4.493 4.493 4.414 0.079 RESID 39 (D): CA 57.231 57.231 57.515 -0.284 RESID 39 (D): CB 41.226 41.226 40.683 0.543 RESID 39 (D): H 7.169 7.169 7.780 -0.611 RESID 40 (I): N 120.269 120.269 119.691 0.578 RESID 40 (I): HA 3.845 3.845 3.993 -0.148 RESID 40 (I): CA 65.345 65.345 64.808 0.537 RESID 40 (I): CB 37.500 37.500 38.090 -0.590 RESID 40 (I): H 7.766 7.766 7.443 0.323 RESID 41 (L): N 118.715 118.715 119.521 -0.806 RESID 41 (L): HA 4.131 4.131 4.046 0.085 RESID 41 (L): CA 57.835 57.835 57.426 0.409 RESID 41 (L): CB 40.819 40.819 41.310 -0.491 RESID 41 (L): H 8.726 8.726 7.734 0.992 RESID 42 (Q): N 119.539 119.539 119.120 0.419 RESID 42 (Q): HA 4.177 4.177 4.089 0.088 RESID 42 (Q): CA 59.241 59.241 58.740 0.501 RESID 42 (Q): CB 28.518 28.518 28.343 0.175 RESID 42 (Q): H 7.768 7.768 7.943 -0.175 RESID 43 (V): N 121.194 121.194 116.588 4.606 RESID 43 (V): HA 3.787 3.787 3.786 0.001 RESID 43 (V): CA 66.760 66.760 65.562 1.198 RESID 43 (V): CB 31.423 31.423 30.491 0.932 RESID 43 (V): H 7.712 7.712 7.547 0.165 RESID 44 (V): N 120.876 120.876 120.047 0.829 RESID 44 (V): HA 3.422 3.422 3.770 -0.348 RESID 44 (V): CA 67.910 67.910 66.053 1.857 RESID 44 (V): CB 31.392 31.392 30.826 0.566 RESID 44 (V): H 8.232 8.232 7.412 0.820 RESID 45 (R): N 120.934 120.934 120.831 0.103 RESID 45 (R): HA 4.148 4.148 4.031 0.117 RESID 45 (R): CA 58.593 58.593 58.958 -0.365 RESID 45 (R): CB 29.608 29.608 29.471 0.137 RESID 45 (R): H 8.489 8.489 7.732 0.757 RESID 46 (Y): N 120.548 120.548 121.009 -0.461 RESID 46 (Y): HA 4.547 4.547 4.163 0.384 RESID 46 (Y): CA 60.926 60.926 61.491 -0.565 RESID 46 (Y): CB 38.447 38.447 37.916 0.530 RESID 46 (Y): H 7.870 7.870 7.797 0.073 RESID 47 (C): N 115.132 115.132 117.436 -2.304 RESID 47 (C): HA 3.738 3.738 3.698 0.040 RESID 47 (C): CA 64.313 64.313 64.475 -0.162 RESID 47 (C): CB 27.744 27.744 27.867 -0.123 RESID 47 (C): H 8.109 8.109 7.762 0.347 RESID 48 (T): N 114.153 114.153 115.585 -1.432 RESID 48 (T): HA 3.877 3.877 3.975 -0.098 RESID 48 (T): CA 66.755 66.755 67.207 -0.452 RESID 48 (T): CB 67.593 67.593 68.102 -0.509 RESID 48 (T): H 8.776 8.776 8.305 0.471 RESID 49 (D): N 126.528 126.528 121.164 5.364 RESID 49 (D): HA 4.425 4.425 4.543 -0.118 RESID 49 (D): CA 57.688 57.688 56.168 1.520 RESID 49 (D): CB 39.249 39.249 40.885 -1.636 RESID 49 (D): H 8.697 8.697 8.056 0.641 RESID 50 (L): HA 3.924 3.924 3.893 0.031 RESID 50 (L): CA 58.157 58.157 57.636 0.521 RESID 50 (L): CB 41.408 41.408 42.013 -0.605 RESID 51 (I): N 118.832 118.832 116.757 2.075 RESID 51 (I): HA 3.417 3.417 3.737 -0.320 RESID 51 (I): CA 66.261 66.261 65.012 1.249 RESID 51 (I): CB 37.691 37.691 37.348 0.343 RESID 51 (I): H 7.639 7.639 7.576 0.063 RESID 52 (E): N 123.247 123.247 119.072 4.175 RESID 52 (E): HA 4.001 4.001 4.183 -0.182 RESID 52 (E): CA 59.592 59.592 58.648 0.944 RESID 52 (E): CB 29.068 29.068 29.476 -0.408 RESID 52 (E): H 8.506 8.506 8.125 0.381 RESID 53 (E): N 116.384 116.384 116.139 0.245 RESID 53 (E): HA 4.294 4.294 4.442 -0.148 RESID 53 (E): CA 55.907 55.907 55.842 0.065 RESID 53 (E): CB 29.710 29.710 29.637 0.073 RESID 53 (E): H 7.716 7.716 7.734 -0.018 RESID 54 (K): N 116.934 116.934 114.518 2.416 RESID 54 (K): HA 3.662 3.662 3.948 -0.286 RESID 54 (K): CA 57.278 57.278 57.934 -0.656 RESID 54 (K): CB 29.785 29.785 30.111 -0.326 RESID 54 (K): H 8.089 8.089 7.451 0.638 RESID 55 (D): N 122.549 122.549 119.206 3.343 RESID 55 (D): HA 5.058 5.058 4.770 0.288 RESID 55 (D): CA 51.306 51.306 53.423 -2.117 RESID 55 (D): CB 38.856 38.856 40.470 -1.614 RESID 55 (D): H 8.497 8.497 8.167 0.330 RESID 56 (L): N 119.627 119.627 117.075 2.552 RESID 56 (L): HA 3.901 3.901 4.294 -0.393 RESID 56 (L): CA 56.528 56.528 55.083 1.445 RESID 56 (L): CB 40.034 40.034 40.322 -0.288 RESID 56 (L): H 7.578 7.578 8.013 -0.435 RESID 57 (E): N 121.433 121.433 121.317 0.116 RESID 57 (E): HA 4.041 4.041 3.830 0.211 RESID 57 (E): CA 59.321 59.321 59.731 -0.410 RESID 57 (E): CB 29.229 29.229 28.950 0.279 RESID 57 (E): H 8.614 8.614 8.470 0.144 RESID 58 (K): N 119.832 119.832 118.243 1.589 RESID 58 (K): HA 3.760 3.760 3.798 -0.038 RESID 58 (K): CA 59.273 59.273 58.343 0.930 RESID 58 (K): CB 32.370 32.370 32.129 0.241 RESID 58 (K): H 7.527 7.527 7.633 -0.106 RESID 59 (L): N 117.844 117.844 122.451 -4.607 RESID 59 (L): HA 3.912 3.912 3.900 0.012 RESID 59 (L): CA 57.865 57.865 57.956 -0.090 RESID 59 (L): CB 41.382 41.382 41.860 -0.478 RESID 59 (L): H 7.570 7.570 7.677 -0.107 RESID 60 (D): N 117.630 117.630 117.917 -0.287 RESID 60 (D): HA 4.273 4.273 4.284 -0.011 RESID 60 (D): CA 57.695 57.695 58.040 -0.345 RESID 60 (D): CB 42.074 42.074 40.752 1.322 RESID 60 (D): H 7.849 7.849 8.031 -0.182 RESID 61 (L): N 116.500 116.500 118.453 -1.953 RESID 61 (L): HA 3.924 3.924 4.096 -0.172 RESID 61 (L): CA 57.886 57.886 56.966 0.920 RESID 61 (L): CB 41.825 41.825 41.701 0.124 RESID 61 (L): H 7.484 7.484 6.992 0.492 RESID 62 (V): N 120.681 120.681 120.042 0.639 RESID 62 (V): HA 3.963 3.963 3.811 0.152 RESID 62 (V): CA 66.843 66.843 66.604 0.239 RESID 62 (V): CB 31.954 31.954 31.569 0.385 RESID 62 (V): H 8.682 8.682 7.770 0.912 RESID 63 (I): N 122.448 122.448 118.216 4.232 RESID 63 (I): HA 3.995 3.995 3.862 0.133 RESID 63 (I): CA 63.777 63.777 63.962 -0.185 RESID 63 (I): CB 35.707 35.707 36.153 -0.446 RESID 63 (I): H 8.824 8.824 8.083 0.741 RESID 64 (K): N 118.898 118.898 118.884 0.014 RESID 64 (K): HA 3.889 3.889 4.167 -0.278 RESID 64 (K): CA 60.416 60.416 58.582 1.834 RESID 64 (K): CB 32.563 32.563 31.942 0.621 RESID 64 (K): H 8.368 8.368 7.842 0.526 RESID 65 (Y): N 121.217 121.217 122.048 -0.831 RESID 65 (Y): HA 4.330 4.330 4.387 -0.057 RESID 65 (Y): CA 61.779 61.779 60.906 0.874 RESID 65 (Y): CB 38.898 38.898 38.892 0.006 RESID 65 (Y): H 8.200 8.200 7.868 0.332 RESID 66 (M): N 116.741 116.741 118.772 -2.031 RESID 66 (M): HA 3.682 3.682 4.031 -0.349 RESID 66 (M): CA 60.444 60.444 59.072 1.372 RESID 66 (M): CB 33.627 33.627 33.188 0.439 RESID 66 (M): H 8.681 8.681 8.701 -0.020 RESID 67 (K): N 119.826 119.826 118.090 1.736 RESID 67 (K): HA 2.637 2.637 2.964 -0.327 RESID 67 (K): CA 59.949 59.949 58.762 1.187 RESID 67 (K): CB 32.596 32.596 31.884 0.712 RESID 67 (K): H 8.563 8.563 8.008 0.554 RESID 68 (R): N 116.343 116.343 118.569 -2.226 RESID 68 (R): HA 3.859 3.859 4.500 -0.641 RESID 68 (R): CA 58.254 58.254 58.008 0.246 RESID 68 (R): CB 29.605 29.605 29.949 -0.344 RESID 68 (R): H 7.117 7.117 7.454 -0.337 RESID 69 (L): N 116.573 116.573 121.454 -4.881 RESID 69 (L): HA 3.847 3.847 4.118 -0.271 RESID 69 (L): CA 56.861 56.861 56.894 -0.033 RESID 69 (L): CB 42.950 42.950 41.988 0.962 RESID 69 (L): H 7.360 7.360 7.439 -0.079 RESID 70 (M): N 115.874 115.874 115.902 -0.028 RESID 70 (M): HA 3.823 3.823 3.924 -0.101 RESID 70 (M): CA 59.195 59.195 57.739 1.456 RESID 70 (M): CB 32.315 32.315 31.995 0.320 RESID 70 (M): H 8.769 8.769 7.637 1.132 RESID 71 (Q): N 114.286 114.286 117.219 -2.933 RESID 71 (Q): HA 4.416 4.416 3.999 0.417 RESID 71 (Q): CA 56.527 56.527 58.261 -1.734 RESID 71 (Q): CB 27.446 27.446 28.784 -1.338 RESID 71 (Q): H 7.522 7.522 7.533 -0.011 RESID 72 (Q): N 117.645 117.645 115.999 1.646 RESID 72 (Q): HA 4.198 4.198 4.062 0.136 RESID 72 (Q): CA 56.549 56.549 56.669 -0.120 RESID 72 (Q): CB 28.824 28.824 28.535 0.288 RESID 72 (Q): H 7.279 7.279 7.669 -0.390 RESID 73 (S): N 113.600 113.600 114.718 -1.118 RESID 73 (S): HA 4.504 4.504 4.394 0.110 RESID 73 (S): CA 57.600 57.600 57.411 0.188 RESID 73 (S): CB 63.542 63.542 64.341 -0.799 RESID 73 (S): H 7.588 7.588 7.242 0.346 RESID 74 (V): N 121.652 121.652 121.229 0.423 RESID 74 (V): HA 4.136 4.136 4.221 -0.085 RESID 74 (V): CA 62.985 62.985 61.672 1.312 RESID 74 (V): CB 31.797 31.797 32.463 -0.666 RESID 74 (V): H 8.300 8.300 8.392 -0.092 RESID 75 (E): N 120.481 120.481 121.151 -0.670 RESID 75 (E): HA 4.415 4.415 4.274 0.141 RESID 75 (E): CA 56.061 56.061 57.310 -1.249 RESID 75 (E): CB 29.153 29.153 29.891 -0.738 RESID 75 (E): H 8.486 8.486 8.010 0.476 RESID 76 (S): HA 4.498 4.498 4.188 0.310 RESID 76 (S): CA 59.426 59.426 61.831 -2.405 RESID 76 (S): CB 64.071 64.071 63.142 0.930 RESID 76 (S): H 8.142 8.142 8.890 -0.748 RESID 77 (V): N 122.712 122.712 121.348 1.364 RESID 77 (V): HA 4.036 4.036 3.803 0.233 RESID 77 (V): CA 64.600 64.600 64.873 -0.273 RESID 77 (V): CB 30.843 30.843 31.069 -0.226 RESID 77 (V): H 8.750 8.750 8.029 0.721 RESID 78 (W): N 121.247 121.247 120.207 1.040 RESID 78 (W): HA 4.507 4.507 4.340 0.167 RESID 78 (W): CA 59.753 59.753 60.761 -1.008 RESID 78 (W): CB 29.332 29.332 29.425 -0.093 RESID 78 (W): H 7.837 7.837 7.497 0.340 RESID 79 (N): N 119.032 119.032 117.435 1.597 RESID 79 (N): HA 4.382 4.382 4.542 -0.160 RESID 79 (N): CA 57.406 57.406 56.891 0.515 RESID 79 (N): CB 38.813 38.813 38.507 0.306 RESID 79 (N): H 7.856 7.856 8.337 -0.481 RESID 80 (M): N 117.280 117.280 118.945 -1.665 RESID 80 (M): HA 4.383 4.383 4.321 0.062 RESID 80 (M): CA 58.111 58.111 58.895 -0.784 RESID 80 (M): CB 32.350 32.350 32.642 -0.292 RESID 80 (M): H 7.765 7.765 8.582 -0.817 RESID 81 (A): N 123.582 123.582 123.037 0.545 RESID 81 (A): HA 4.220 4.220 4.086 0.134 RESID 81 (A): CA 54.997 54.997 55.276 -0.279 RESID 81 (A): CB 17.615 17.615 17.980 -0.365 RESID 81 (A): H 8.019 8.019 7.904 0.115 RESID 82 (F): N 117.853 117.853 119.225 -1.372 RESID 82 (F): HA 4.201 4.201 4.270 -0.069 RESID 82 (F): CA 62.679 62.679 60.356 2.323 RESID 82 (F): CB 38.078 38.078 38.829 -0.751 RESID 82 (F): H 8.455 8.455 8.192 0.263 RESID 83 (D): N 118.244 118.244 119.005 -0.761 RESID 83 (D): HA 4.250 4.250 3.960 0.290 RESID 83 (D): CA 57.602 57.602 57.674 -0.072 RESID 83 (D): CB 40.117 40.117 40.737 -0.620 RESID 83 (D): H 7.615 7.615 7.930 -0.315 RESID 84 (F): N 120.090 120.090 119.706 0.384 RESID 84 (F): HA 4.319 4.319 4.296 0.023 RESID 84 (F): CA 61.110 61.110 60.972 0.138 RESID 84 (F): CB 39.225 39.225 39.645 -0.420 RESID 84 (F): H 7.849 7.849 7.532 0.317 RESID 85 (I): N 122.915 122.915 120.171 2.744 RESID 85 (I): HA 3.372 3.372 3.600 -0.228 RESID 85 (I): CA 65.864 65.864 65.970 -0.106 RESID 85 (I): CB 38.422 38.422 38.023 0.399 RESID 85 (I): H 8.687 8.687 8.628 0.059 RESID 86 (L): N 119.481 119.481 117.215 2.266 RESID 86 (L): HA 3.715 3.715 3.946 -0.231 RESID 86 (L): CA 57.875 57.875 58.562 -0.687 RESID 86 (L): CB 40.602 40.602 40.547 0.056 RESID 86 (L): H 8.682 8.682 8.253 0.429 RESID 87 (D): N 118.290 118.290 119.161 -0.871 RESID 87 (D): HA 4.255 4.255 4.111 0.144 RESID 87 (D): CA 57.604 57.604 57.478 0.126 RESID 87 (D): CB 40.580 40.580 40.620 -0.040 RESID 87 (D): H 8.301 8.301 7.690 0.611 RESID 88 (N): N 115.606 115.606 117.723 -2.117 RESID 88 (N): HA 4.139 4.139 4.383 -0.244 RESID 88 (N): CA 57.067 57.067 56.039 1.028 RESID 88 (N): CB 39.734 39.734 38.930 0.804 RESID 88 (N): H 7.421 7.421 7.562 -0.141 RESID 89 (V): N 120.092 120.092 117.957 2.135 RESID 89 (V): HA 3.421 3.421 3.773 -0.352 RESID 89 (V): CA 66.777 66.777 66.195 0.582 RESID 89 (V): CB 31.592 31.592 30.716 0.876 RESID 89 (V): H 8.367 8.367 7.707 0.660 RESID 90 (Q): N 118.315 118.315 117.905 0.410 RESID 90 (Q): HA 4.427 4.427 4.144 0.283 RESID 90 (Q): CA 58.918 58.918 57.698 1.220 RESID 90 (Q): CB 28.471 28.471 28.300 0.171 RESID 90 (Q): H 8.780 8.780 8.357 0.423 RESID 91 (V): N 118.757 118.757 119.908 -1.151 RESID 91 (V): HA 3.720 3.720 3.692 0.028 RESID 91 (V): CA 66.303 66.303 66.073 0.230 RESID 91 (V): CB 31.641 31.641 31.930 -0.289 RESID 91 (V): H 7.640 7.640 7.081 0.559 RESID 92 (V): N 120.289 120.289 120.199 0.090 RESID 92 (V): HA 3.728 3.728 3.661 0.067 RESID 92 (V): CA 66.270 66.270 66.479 -0.209 RESID 92 (V): CB 31.354 31.354 32.088 -0.734 RESID 92 (V): H 7.382 7.382 8.244 -0.862 RESID 93 (L): N 123.817 123.817 116.890 6.927 RESID 93 (L): HA 4.038 4.038 4.290 -0.252 RESID 93 (L): CA 58.777 58.777 57.910 0.867 RESID 93 (L): CB 41.790 41.790 41.465 0.325 RESID 93 (L): H 8.813 8.813 7.391 1.422 RESID 94 (Q): N 119.660 119.660 119.517 0.143 RESID 94 (Q): HA 3.990 3.990 4.277 -0.287 RESID 94 (Q): CA 58.977 58.977 58.557 0.420 RESID 94 (Q): CB 28.270 28.270 28.435 -0.165 RESID 94 (Q): H 8.469 8.469 7.761 0.708 RESID 95 (Q): N 117.593 117.593 116.958 0.635 RESID 95 (Q): HA 4.068 4.068 4.150 -0.082 RESID 95 (Q): CA 57.991 57.991 58.173 -0.182 RESID 95 (Q): CB 28.548 28.548 28.768 -0.220 RESID 95 (Q): H 8.088 8.088 7.679 0.409 RESID 96 (T): N 113.065 113.065 112.070 0.995 RESID 96 (T): HA 4.003 4.003 4.120 -0.117 RESID 96 (T): CA 64.857 64.857 64.279 0.578 RESID 96 (T): CB 69.618 69.618 69.362 0.256 RESID 96 (T): H 7.970 7.970 7.667 0.303 RESID 97 (Y): N 118.178 118.178 118.595 -0.417 RESID 97 (Y): HA 4.717 4.717 4.512 0.205 RESID 97 (Y): CA 58.312 58.312 59.774 -1.462 RESID 97 (Y): CB 40.223 40.223 39.791 0.432 RESID 97 (Y): H 8.438 8.438 8.398 0.040 RESID 98 (G): N 109.735 109.735 104.317 5.418 RESID 98 (G): CA 45.908 45.908 45.136 0.772 RESID 98 (G): H 8.014 8.014 8.083 -0.069 RESID 99 (S): N 114.137 114.137 115.176 -1.039 RESID 99 (S): HA 4.642 4.642 4.786 -0.144 RESID 99 (S): CA 57.226 57.226 56.846 0.381 RESID 99 (S): CB 64.294 64.294 65.084 -0.790 RESID 99 (S): H 7.666 7.666 7.952 -0.286 RESID 100 (T): N 110.514 110.514 111.653 -1.139 RESID 100 (T): HA 4.424 4.424 4.586 -0.162 RESID 100 (T): CA 60.964 60.964 60.450 0.514 RESID 100 (T): CB 70.303 70.303 70.584 -0.281 RESID 100 (T): H 7.899 7.899 8.036 -0.137 RESID 101 (L): N 124.047 124.047 121.180 2.867 RESID 101 (L): HA 4.313 4.313 4.591 -0.278 RESID 101 (L): CA 54.930 54.930 54.247 0.683 RESID 101 (L): CB 42.501 42.501 43.415 -0.914 RESID 101 (L): H 8.847 8.847 8.265 0.582 RESID 102 (K): N 124.883 124.883 121.437 3.446 RESID 102 (K): HA 4.415 4.415 4.415 0.000 RESID 102 (K): CA 55.588 55.588 55.945 -0.357 RESID 102 (K): CB 32.596 32.596 33.071 -0.475 RESID 102 (K): H 8.578 8.578 8.375 0.203 RESID 103 (V): N 122.753 122.753 126.633 -3.880 RESID 103 (V): HA 4.237 4.237 4.393 -0.156 RESID 103 (V): CA 61.956 61.956 61.695 0.261 RESID 103 (V): CB 32.747 32.747 31.429 1.318 RESID 103 (V): H 8.348 8.348 8.525 -0.177 N HA C CA CB H RESID 10 (P): ----- -0.070 ----- 0.028 -0.135 ----- RESID 11 (N): -0.948 0.132 ----- -0.665 0.566 0.275 RESID 12 (L): -1.740 -0.105 ----- -1.106 -0.376 0.055 RESID 13 (A): 2.246 -0.282 ----- 1.109 -0.852 0.347 RESID 14 (G): 2.394 ----- ----- -0.407 ----- -0.061 RESID 15 (A): 1.264 0.167 ----- 0.135 1.698 0.130 RESID 16 (V): 3.666 0.079 ----- -2.430 1.009 -0.254 RESID 17 (E): 3.679 0.187 ----- 1.823 -0.006 0.393 RESID 18 (F): ----- 0.070 ----- 0.558 -0.594 ----- RESID 19 (S): -1.249 -0.144 ----- 0.514 -0.709 0.569 RESID 20 (D): -0.863 -0.035 ----- 0.526 -0.637 -0.604 RESID 21 (V): ----- -0.336 ----- 0.748 0.366 ----- RESID 22 (K): ----- -0.521 ----- 0.464 0.160 ----- RESID 23 (T): -0.582 -0.375 ----- 0.246 -0.042 -0.088 RESID 24 (L): ----- -0.094 ----- -0.306 0.241 0.154 RESID 25 (L): -1.382 -0.071 ----- -0.508 0.738 -0.060 RESID 26 (K): -0.665 -0.031 ----- 0.765 -0.443 0.139 RESID 27 (E): 1.762 -0.311 ----- 0.416 -0.402 -0.085 RESID 28 (W): 0.381 -0.022 ----- -1.266 -0.353 0.026 RESID 29 (I): -1.530 -0.626 ----- 0.328 -0.181 0.640 RESID 30 (T): -4.425 0.037 ----- -1.025 0.655 0.190 RESID 31 (T): -3.304 0.351 ----- -1.800 1.480 -0.499 RESID 32 (I): 2.141 0.186 ----- -0.636 -0.654 0.337 RESID 33 (S): 2.408 -0.214 ----- -0.363 -1.399 -0.149 RESID 34 (D): ----- -0.070 ----- -1.196 -0.442 -0.485 RESID 35 (P): ----- -0.266 ----- -0.792 -1.192 ----- RESID 36 (M): 2.971 -0.073 ----- 0.082 -2.113 0.503 RESID 37 (E): 5.003 -0.185 ----- 0.817 0.446 0.138 RESID 38 (E): -1.881 -0.089 ----- 0.634 0.401 0.477 RESID 39 (D): -2.115 0.079 ----- -0.284 0.543 -0.611 RESID 40 (I): 0.578 -0.148 ----- 0.537 -0.590 0.323 RESID 41 (L): -0.806 0.085 ----- 0.409 -0.491 0.992 RESID 42 (Q): 0.419 0.088 ----- 0.501 0.175 -0.175 RESID 43 (V): 4.606 0.001 ----- 1.198 0.932 0.165 RESID 44 (V): 0.829 -0.348 ----- 1.857 0.566 0.820 RESID 45 (R): 0.103 0.117 ----- -0.365 0.137 0.757 RESID 46 (Y): -0.461 0.384 ----- -0.565 0.530 0.073 RESID 47 (C): -2.304 0.040 ----- -0.162 -0.123 0.347 RESID 48 (T): -1.432 -0.098 ----- -0.452 -0.509 0.471 RESID 49 (D): 5.364 -0.118 ----- 1.520 -1.636 0.641 RESID 50 (L): ----- 0.031 ----- 0.521 -0.605 ----- RESID 51 (I): 2.075 -0.320 ----- 1.249 0.343 0.063 RESID 52 (E): 4.175 -0.182 ----- 0.944 -0.408 0.381 RESID 53 (E): 0.245 -0.148 ----- 0.065 0.073 -0.018 RESID 54 (K): 2.416 -0.286 ----- -0.656 -0.326 0.638 RESID 55 (D): 3.343 0.288 ----- -2.117 -1.614 0.330 RESID 56 (L): 2.552 -0.393 ----- 1.445 -0.288 -0.435 RESID 57 (E): 0.116 0.211 ----- -0.410 0.279 0.144 RESID 58 (K): 1.589 -0.038 ----- 0.930 0.241 -0.106 RESID 59 (L): -4.607 0.012 ----- -0.090 -0.478 -0.107 RESID 60 (D): -0.287 -0.011 ----- -0.345 1.322 -0.182 RESID 61 (L): -1.953 -0.172 ----- 0.920 0.124 0.492 RESID 62 (V): 0.639 0.152 ----- 0.239 0.385 0.912 RESID 63 (I): 4.232 0.133 ----- -0.185 -0.446 0.741 RESID 64 (K): 0.014 -0.278 ----- 1.834 0.621 0.526 RESID 65 (Y): -0.831 -0.057 ----- 0.874 0.006 0.332 RESID 66 (M): -2.031 -0.349 ----- 1.372 0.439 -0.020 RESID 67 (K): 1.736 -0.327 ----- 1.187 0.712 0.554 RESID 68 (R): -2.226 -0.641 ----- 0.246 -0.344 -0.337 RESID 69 (L): -4.881 -0.271 ----- -0.033 0.962 -0.079 RESID 70 (M): -0.028 -0.101 ----- 1.456 0.320 1.132 RESID 71 (Q): -2.933 0.417 ----- -1.734 -1.338 -0.011 RESID 72 (Q): 1.646 0.136 ----- -0.120 0.288 -0.390 RESID 73 (S): -1.118 0.110 ----- 0.188 -0.799 0.346 RESID 74 (V): 0.423 -0.085 ----- 1.312 -0.666 -0.092 RESID 75 (E): -0.670 0.141 ----- -1.249 -0.738 0.476 RESID 76 (S): ----- 0.310 ----- -2.405 0.930 -0.748 RESID 77 (V): 1.364 0.233 ----- -0.273 -0.226 0.721 RESID 78 (W): 1.040 0.167 ----- -1.008 -0.093 0.340 RESID 79 (N): 1.597 -0.160 ----- 0.515 0.306 -0.481 RESID 80 (M): -1.665 0.062 ----- -0.784 -0.292 -0.817 RESID 81 (A): 0.545 0.134 ----- -0.279 -0.365 0.115 RESID 82 (F): -1.372 -0.069 ----- 2.323 -0.751 0.263 RESID 83 (D): -0.761 0.290 ----- -0.072 -0.620 -0.315 RESID 84 (F): 0.384 0.023 ----- 0.138 -0.420 0.317 RESID 85 (I): 2.744 -0.228 ----- -0.106 0.399 0.059 RESID 86 (L): 2.266 -0.231 ----- -0.687 0.056 0.429 RESID 87 (D): -0.871 0.144 ----- 0.126 -0.040 0.611 RESID 88 (N): -2.117 -0.244 ----- 1.028 0.804 -0.141 RESID 89 (V): 2.135 -0.352 ----- 0.582 0.876 0.660 RESID 90 (Q): 0.410 0.283 ----- 1.220 0.171 0.423 RESID 91 (V): -1.151 0.028 ----- 0.230 -0.289 0.559 RESID 92 (V): 0.090 0.067 ----- -0.209 -0.734 -0.862 RESID 93 (L): 6.927 -0.252 ----- 0.867 0.325 1.422 RESID 94 (Q): 0.143 -0.287 ----- 0.420 -0.165 0.708 RESID 95 (Q): 0.635 -0.082 ----- -0.182 -0.220 0.409 RESID 96 (T): 0.995 -0.117 ----- 0.578 0.256 0.303 RESID 97 (Y): -0.417 0.205 ----- -1.462 0.432 0.040 RESID 98 (G): 5.418 ----- ----- 0.772 ----- -0.069 RESID 99 (S): -1.039 -0.144 ----- 0.381 -0.790 -0.286 RESID 100 (T): -1.139 -0.162 ----- 0.514 -0.281 -0.137 RESID 101 (L): 2.867 -0.278 ----- 0.683 -0.914 0.582 RESID 102 (K): 3.446 0.000 ----- -0.357 -0.475 0.203 RESID 103 (V): -3.880 -0.156 ----- 0.261 1.318 -0.177 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 86 Average Difference: -0.395 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 97 Average Difference: 0.051 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 95 Average Difference: -0.115 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.698 ppm Count: 93 Average Difference: 0.073 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 89 Average Difference: -0.171 +/- 0.437 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.829 -2.484 RESID 9 (A): HA 4.549 4.549 4.535 0.014 RESID 9 (A): CA 50.151 50.151 51.307 -1.156 RESID 9 (A): CB 18.185 18.185 19.317 -1.132 RESID 9 (A): H 7.992 7.992 8.329 -0.337 RESID 10 (P): HA 4.299 4.299 4.223 0.076 RESID 10 (P): CA 62.937 62.937 63.562 -0.625 RESID 10 (P): CB 31.902 31.902 31.897 0.005 RESID 11 (N): N 117.877 117.877 113.031 4.846 RESID 11 (N): HA 4.646 4.646 4.410 0.236 RESID 11 (N): CA 53.077 53.077 53.414 -0.337 RESID 11 (N): CB 38.590 38.590 37.267 1.323 RESID 11 (N): H 8.467 8.467 8.445 0.022 RESID 12 (L): N 122.874 122.874 117.716 5.158 RESID 12 (L): HA 4.290 4.290 4.933 -0.643 RESID 12 (L): CA 55.170 55.170 56.717 -1.547 RESID 12 (L): CB 42.131 42.131 42.679 -0.548 RESID 12 (L): H 8.196 8.196 8.127 0.069 RESID 13 (A): N 123.854 123.854 122.495 1.359 RESID 13 (A): HA 4.243 4.243 4.729 -0.486 RESID 13 (A): CA 52.672 52.672 51.432 1.240 RESID 13 (A): CB 18.923 18.923 19.896 -0.973 RESID 13 (A): H 8.214 8.214 7.801 0.413 RESID 14 (G): N 107.993 107.993 104.967 3.026 RESID 14 (G): CA 44.989 44.989 44.801 0.188 RESID 14 (G): H 8.246 8.246 8.185 0.061 RESID 15 (A): N 123.594 123.594 121.494 2.100 RESID 15 (A): HA 4.330 4.330 4.029 0.301 RESID 15 (A): CA 52.147 52.147 52.246 -0.099 RESID 15 (A): CB 18.941 18.941 17.917 1.024 RESID 15 (A): H 8.017 8.017 7.925 0.092 RESID 16 (V): N 119.010 119.010 114.108 4.902 RESID 16 (V): HA 4.036 4.036 3.893 0.143 RESID 16 (V): CA 62.127 62.127 64.319 -2.192 RESID 16 (V): CB 32.727 32.727 31.865 0.862 RESID 16 (V): H 8.060 8.060 8.094 -0.034 RESID 17 (E): N 124.211 124.211 120.495 3.716 RESID 17 (E): HA 4.429 4.429 4.424 0.005 RESID 17 (E): CA 57.429 57.429 55.655 1.774 RESID 17 (E): CB 29.421 29.421 29.213 0.208 RESID 17 (E): H 8.436 8.436 8.227 0.209 RESID 18 (F): HA 4.291 4.291 4.121 0.170 RESID 18 (F): CA 60.955 60.955 61.434 -0.479 RESID 18 (F): CB 38.464 38.464 39.423 -0.959 RESID 19 (S): N 112.147 112.147 112.628 -0.481 RESID 19 (S): HA 3.659 3.659 3.953 -0.294 RESID 19 (S): CA 61.576 61.576 61.035 0.541 RESID 19 (S): CB 61.649 61.649 62.139 -0.490 RESID 19 (S): H 8.871 8.871 8.287 0.584 RESID 20 (D): N 120.916 120.916 122.808 -1.892 RESID 20 (D): HA 4.492 4.492 4.469 0.023 RESID 20 (D): CA 56.696 56.696 56.904 -0.208 RESID 20 (D): CB 40.543 40.543 41.097 -0.554 RESID 20 (D): H 7.019 7.019 7.611 -0.592 RESID 21 (V): HA 3.224 3.224 3.404 -0.180 RESID 21 (V): CA 66.801 66.801 66.224 0.577 RESID 21 (V): CB 31.741 31.741 31.378 0.363 RESID 22 (K): HA 3.435 3.435 3.963 -0.528 RESID 22 (K): CA 60.282 60.282 59.607 0.675 RESID 22 (K): CB 31.283 31.283 31.748 -0.466 RESID 23 (T): N 116.224 116.224 117.371 -1.147 RESID 23 (T): HA 3.796 3.796 4.084 -0.288 RESID 23 (T): CA 66.591 66.591 66.765 -0.174 RESID 23 (T): CB 68.361 68.361 68.844 -0.482 RESID 23 (T): H 7.391 7.391 7.724 -0.333 RESID 24 (L): HA 4.022 4.022 3.883 0.139 RESID 24 (L): CA 57.911 57.911 58.267 -0.356 RESID 24 (L): CB 42.110 42.110 41.904 0.206 RESID 24 (L): H 7.699 7.699 7.933 -0.234 RESID 25 (L): N 118.389 118.389 118.869 -0.480 RESID 25 (L): HA 4.135 4.135 4.107 0.028 RESID 25 (L): CA 57.864 57.864 57.978 -0.114 RESID 25 (L): CB 42.653 42.653 41.869 0.784 RESID 25 (L): H 8.331 8.331 7.926 0.405 RESID 26 (K): N 118.433 118.433 118.361 0.072 RESID 26 (K): HA 3.833 3.833 3.840 -0.007 RESID 26 (K): CA 60.095 60.095 59.393 0.702 RESID 26 (K): CB 31.623 31.623 31.881 -0.258 RESID 26 (K): H 8.464 8.464 7.856 0.608 RESID 27 (E): N 120.838 120.838 119.828 1.010 RESID 27 (E): HA 3.945 3.945 4.264 -0.319 RESID 27 (E): CA 59.509 59.509 59.066 0.443 RESID 27 (E): CB 29.199 29.199 29.558 -0.359 RESID 27 (E): H 8.246 8.246 8.271 -0.025 RESID 28 (W): N 122.200 122.200 121.290 0.910 RESID 28 (W): HA 4.597 4.597 4.621 -0.024 RESID 28 (W): CA 59.443 59.443 60.477 -1.034 RESID 28 (W): CB 29.083 29.083 29.449 -0.366 RESID 28 (W): H 8.143 8.143 7.958 0.185 RESID 29 (I): N 114.954 114.954 116.752 -1.798 RESID 29 (I): HA 2.742 2.742 3.414 -0.672 RESID 29 (I): CA 62.759 62.759 62.561 0.198 RESID 29 (I): CB 37.992 37.992 38.194 -0.202 RESID 29 (I): H 7.999 7.999 7.477 0.522 RESID 30 (T): N 106.869 106.869 113.313 -6.444 RESID 30 (T): HA 4.117 4.117 4.215 -0.098 RESID 30 (T): CA 63.447 63.447 64.079 -0.632 RESID 30 (T): CB 70.045 70.045 69.080 0.965 RESID 30 (T): H 7.622 7.622 7.811 -0.189 RESID 31 (T): N 111.890 111.890 114.745 -2.855 RESID 31 (T): HA 4.503 4.503 4.149 0.354 RESID 31 (T): CA 63.231 63.231 64.518 -1.287 RESID 31 (T): CB 70.556 70.556 69.157 1.399 RESID 31 (T): H 7.588 7.588 7.987 -0.399 RESID 32 (I): N 123.663 123.663 121.393 2.270 RESID 32 (I): HA 4.499 4.499 4.316 0.183 RESID 32 (I): CA 59.426 59.426 59.825 -0.399 RESID 32 (I): CB 37.378 37.378 38.247 -0.869 RESID 32 (I): H 7.929 7.929 7.509 0.420 RESID 33 (S): N 119.544 119.544 118.053 1.491 RESID 33 (S): HA 4.523 4.523 4.789 -0.266 RESID 33 (S): CA 59.189 59.189 59.069 0.120 RESID 33 (S): CB 63.838 63.838 65.349 -1.511 RESID 33 (S): H 8.418 8.418 8.720 -0.302 RESID 34 (D): HA 4.821 4.821 4.773 0.048 RESID 34 (D): CA 51.168 51.168 51.591 -0.423 RESID 34 (D): CB 41.139 41.139 41.688 -0.549 RESID 34 (D): H 7.730 7.730 7.975 -0.245 RESID 35 (P): HA 4.167 4.167 4.569 -0.402 RESID 35 (P): CA 62.085 62.085 62.751 -0.666 RESID 35 (P): CB 31.767 31.767 32.736 -0.970 RESID 36 (M): N 121.309 121.309 119.895 1.414 RESID 36 (M): HA 4.565 4.565 4.627 -0.062 RESID 36 (M): CA 53.867 53.867 53.811 0.056 RESID 36 (M): CB 32.411 32.411 34.173 -1.762 RESID 36 (M): H 9.165 9.165 8.160 1.005 RESID 37 (E): N 125.284 125.284 119.889 5.395 RESID 37 (E): HA 3.744 3.744 3.950 -0.206 RESID 37 (E): CA 60.307 60.307 59.560 0.746 RESID 37 (E): CB 29.448 29.448 29.002 0.446 RESID 37 (E): H 9.034 9.034 8.870 0.164 RESID 38 (E): N 116.000 116.000 118.127 -2.127 RESID 38 (E): HA 4.003 4.003 4.002 0.001 RESID 38 (E): CA 59.588 59.588 59.065 0.523 RESID 38 (E): CB 29.280 29.280 28.903 0.377 RESID 38 (E): H 9.356 9.356 8.690 0.666 RESID 39 (D): N 118.974 118.974 120.381 -1.407 RESID 39 (D): HA 4.493 4.493 4.488 0.005 RESID 39 (D): CA 57.231 57.231 55.983 1.248 RESID 39 (D): CB 41.226 41.226 41.204 0.022 RESID 39 (D): H 7.169 7.169 7.639 -0.470 RESID 40 (I): N 120.269 120.269 120.572 -0.303 RESID 40 (I): HA 3.845 3.845 3.937 -0.092 RESID 40 (I): CA 65.345 65.345 64.937 0.408 RESID 40 (I): CB 37.500 37.500 38.288 -0.788 RESID 40 (I): H 7.766 7.766 7.807 -0.041 RESID 41 (L): N 118.715 118.715 119.285 -0.570 RESID 41 (L): HA 4.131 4.131 4.087 0.044 RESID 41 (L): CA 57.835 57.835 57.512 0.323 RESID 41 (L): CB 40.819 40.819 41.573 -0.754 RESID 41 (L): H 8.726 8.726 8.310 0.416 RESID 42 (Q): N 119.539 119.539 118.863 0.676 RESID 42 (Q): HA 4.177 4.177 4.037 0.140 RESID 42 (Q): CA 59.241 59.241 58.607 0.634 RESID 42 (Q): CB 28.518 28.518 28.056 0.462 RESID 42 (Q): H 7.768 7.768 7.556 0.212 RESID 43 (V): N 121.194 121.194 116.202 4.992 RESID 43 (V): HA 3.787 3.787 3.812 -0.025 RESID 43 (V): CA 66.760 66.760 65.501 1.259 RESID 43 (V): CB 31.423 31.423 30.595 0.828 RESID 43 (V): H 7.712 7.712 7.343 0.369 RESID 44 (V): N 120.876 120.876 120.502 0.374 RESID 44 (V): HA 3.422 3.422 3.786 -0.364 RESID 44 (V): CA 67.910 67.910 66.044 1.866 RESID 44 (V): CB 31.392 31.392 30.704 0.688 RESID 44 (V): H 8.232 8.232 7.316 0.916 RESID 45 (R): N 120.934 120.934 119.817 1.117 RESID 45 (R): HA 4.148 4.148 4.096 0.052 RESID 45 (R): CA 58.593 58.593 58.741 -0.148 RESID 45 (R): CB 29.608 29.608 29.390 0.218 RESID 45 (R): H 8.489 8.489 7.802 0.687 RESID 46 (Y): N 120.548 120.548 121.942 -1.394 RESID 46 (Y): HA 4.547 4.547 4.319 0.228 RESID 46 (Y): CA 60.926 60.926 61.221 -0.295 RESID 46 (Y): CB 38.447 38.447 37.857 0.590 RESID 46 (Y): H 7.870 7.870 7.737 0.133 RESID 47 (C): N 115.132 115.132 117.146 -2.014 RESID 47 (C): HA 3.738 3.738 3.762 -0.024 RESID 47 (C): CA 64.313 64.313 64.056 0.257 RESID 47 (C): CB 27.744 27.744 27.576 0.168 RESID 47 (C): H 8.109 8.109 7.883 0.226 RESID 48 (T): N 114.153 114.153 116.520 -2.367 RESID 48 (T): HA 3.877 3.877 4.088 -0.211 RESID 48 (T): CA 66.755 66.755 66.454 0.300 RESID 48 (T): CB 67.593 67.593 68.130 -0.537 RESID 48 (T): H 8.776 8.776 8.073 0.703 RESID 49 (D): N 126.528 126.528 121.562 4.966 RESID 49 (D): HA 4.425 4.425 4.422 0.003 RESID 49 (D): CA 57.688 57.688 57.151 0.537 RESID 49 (D): CB 39.249 39.249 40.469 -1.220 RESID 49 (D): H 8.697 8.697 8.302 0.395 RESID 50 (L): HA 3.924 3.924 3.977 -0.053 RESID 50 (L): CA 58.157 58.157 57.712 0.445 RESID 50 (L): CB 41.408 41.408 41.818 -0.410 RESID 51 (I): N 118.832 118.832 117.563 1.269 RESID 51 (I): HA 3.417 3.417 3.744 -0.327 RESID 51 (I): CA 66.261 66.261 64.650 1.611 RESID 51 (I): CB 37.691 37.691 37.313 0.378 RESID 51 (I): H 7.639 7.639 7.360 0.279 RESID 52 (E): N 123.247 123.247 119.508 3.739 RESID 52 (E): HA 4.001 4.001 4.125 -0.124 RESID 52 (E): CA 59.592 59.592 58.741 0.851 RESID 52 (E): CB 29.068 29.068 29.489 -0.421 RESID 52 (E): H 8.506 8.506 7.918 0.588 RESID 53 (E): N 116.384 116.384 116.292 0.092 RESID 53 (E): HA 4.294 4.294 4.457 -0.163 RESID 53 (E): CA 55.907 55.907 55.828 0.079 RESID 53 (E): CB 29.710 29.710 29.509 0.201 RESID 53 (E): H 7.716 7.716 7.665 0.051 RESID 54 (K): N 116.934 116.934 114.724 2.210 RESID 54 (K): HA 3.662 3.662 3.955 -0.293 RESID 54 (K): CA 57.278 57.278 57.935 -0.657 RESID 54 (K): CB 29.785 29.785 30.111 -0.326 RESID 54 (K): H 8.089 8.089 7.530 0.559 RESID 55 (D): N 122.549 122.549 119.238 3.311 RESID 55 (D): HA 5.058 5.058 4.848 0.210 RESID 55 (D): CA 51.306 51.306 52.916 -1.611 RESID 55 (D): CB 38.856 38.856 40.597 -1.741 RESID 55 (D): H 8.497 8.497 8.298 0.199 RESID 56 (L): N 119.627 119.627 117.298 2.329 RESID 56 (L): HA 3.901 3.901 4.378 -0.477 RESID 56 (L): CA 56.528 56.528 55.108 1.420 RESID 56 (L): CB 40.034 40.034 40.302 -0.268 RESID 56 (L): H 7.578 7.578 8.005 -0.427 RESID 57 (E): N 121.433 121.433 120.611 0.822 RESID 57 (E): HA 4.041 4.041 3.870 0.171 RESID 57 (E): CA 59.321 59.321 59.731 -0.410 RESID 57 (E): CB 29.229 29.229 29.092 0.137 RESID 57 (E): H 8.614 8.614 8.549 0.065 RESID 58 (K): N 119.832 119.832 117.533 2.299 RESID 58 (K): HA 3.760 3.760 4.026 -0.266 RESID 58 (K): CA 59.273 59.273 58.521 0.752 RESID 58 (K): CB 32.370 32.370 32.095 0.275 RESID 58 (K): H 7.527 7.527 7.529 -0.002 RESID 59 (L): N 117.844 117.844 122.114 -4.270 RESID 59 (L): HA 3.912 3.912 4.037 -0.125 RESID 59 (L): CA 57.865 57.865 57.758 0.107 RESID 59 (L): CB 41.382 41.382 41.538 -0.156 RESID 59 (L): H 7.570 7.570 7.570 -0.000 RESID 60 (D): N 117.630 117.630 118.299 -0.669 RESID 60 (D): HA 4.273 4.273 4.338 -0.065 RESID 60 (D): CA 57.695 57.695 57.366 0.329 RESID 60 (D): CB 42.074 42.074 40.857 1.217 RESID 60 (D): H 7.849 7.849 8.082 -0.233 RESID 61 (L): N 116.500 116.500 118.601 -2.101 RESID 61 (L): HA 3.924 3.924 4.165 -0.241 RESID 61 (L): CA 57.886 57.886 57.032 0.854 RESID 61 (L): CB 41.825 41.825 41.753 0.072 RESID 61 (L): H 7.484 7.484 7.442 0.042 RESID 62 (V): N 120.681 120.681 119.397 1.284 RESID 62 (V): HA 3.963 3.963 3.943 0.020 RESID 62 (V): CA 66.843 66.843 66.184 0.659 RESID 62 (V): CB 31.954 31.954 31.291 0.662 RESID 62 (V): H 8.682 8.682 7.607 1.075 RESID 63 (I): N 122.448 122.448 118.216 4.232 RESID 63 (I): HA 3.995 3.995 3.884 0.111 RESID 63 (I): CA 63.777 63.777 64.155 -0.378 RESID 63 (I): CB 35.707 35.707 36.214 -0.507 RESID 63 (I): H 8.824 8.824 8.341 0.483 RESID 64 (K): N 118.898 118.898 118.658 0.240 RESID 64 (K): HA 3.889 3.889 4.152 -0.263 RESID 64 (K): CA 60.416 60.416 58.526 1.891 RESID 64 (K): CB 32.563 32.563 31.921 0.642 RESID 64 (K): H 8.368 8.368 7.746 0.622 RESID 65 (Y): N 121.217 121.217 121.898 -0.681 RESID 65 (Y): HA 4.330 4.330 4.369 -0.039 RESID 65 (Y): CA 61.779 61.779 60.879 0.900 RESID 65 (Y): CB 38.898 38.898 38.938 -0.041 RESID 65 (Y): H 8.200 8.200 7.822 0.378 RESID 66 (M): N 116.741 116.741 118.349 -1.608 RESID 66 (M): HA 3.682 3.682 4.046 -0.364 RESID 66 (M): CA 60.444 60.444 58.963 1.481 RESID 66 (M): CB 33.627 33.627 33.046 0.581 RESID 66 (M): H 8.681 8.681 8.831 -0.150 RESID 67 (K): N 119.826 119.826 117.788 2.038 RESID 67 (K): HA 2.637 2.637 3.210 -0.573 RESID 67 (K): CA 59.949 59.949 58.595 1.354 RESID 67 (K): CB 32.596 32.596 31.582 1.014 RESID 67 (K): H 8.563 8.563 7.839 0.724 RESID 68 (R): N 116.343 116.343 118.918 -2.575 RESID 68 (R): HA 3.859 3.859 4.091 -0.232 RESID 68 (R): CA 58.254 58.254 58.234 0.020 RESID 68 (R): CB 29.605 29.605 29.820 -0.215 RESID 68 (R): H 7.117 7.117 7.543 -0.426 RESID 69 (L): N 116.573 116.573 121.143 -4.570 RESID 69 (L): HA 3.847 3.847 4.054 -0.207 RESID 69 (L): CA 56.861 56.861 56.839 0.022 RESID 69 (L): CB 42.950 42.950 41.985 0.965 RESID 69 (L): H 7.360 7.360 7.577 -0.217 RESID 70 (M): N 115.874 115.874 116.573 -0.699 RESID 70 (M): HA 3.823 3.823 3.765 0.058 RESID 70 (M): CA 59.195 59.195 58.481 0.714 RESID 70 (M): CB 32.315 32.315 32.296 0.019 RESID 70 (M): H 8.769 8.769 7.590 1.179 RESID 71 (Q): N 114.286 114.286 117.690 -3.404 RESID 71 (Q): HA 4.416 4.416 3.960 0.456 RESID 71 (Q): CA 56.527 56.527 58.667 -2.140 RESID 71 (Q): CB 27.446 27.446 28.164 -0.718 RESID 71 (Q): H 7.522 7.522 7.685 -0.163 RESID 72 (Q): N 117.645 117.645 115.853 1.792 RESID 72 (Q): HA 4.198 4.198 4.028 0.170 RESID 72 (Q): CA 56.549 56.549 56.878 -0.329 RESID 72 (Q): CB 28.824 28.824 28.487 0.337 RESID 72 (Q): H 7.279 7.279 7.502 -0.223 RESID 73 (S): N 113.600 113.600 115.335 -1.735 RESID 73 (S): HA 4.504 4.504 4.438 0.066 RESID 73 (S): CA 57.600 57.600 57.421 0.179 RESID 73 (S): CB 63.542 63.542 64.506 -0.964 RESID 73 (S): H 7.588 7.588 7.512 0.076 RESID 74 (V): N 121.652 121.652 116.016 5.636 RESID 74 (V): HA 4.136 4.136 4.209 -0.073 RESID 74 (V): CA 62.985 62.985 62.289 0.696 RESID 74 (V): CB 31.797 31.797 32.453 -0.656 RESID 74 (V): H 8.300 8.300 8.241 0.059 RESID 75 (E): N 120.481 120.481 122.168 -1.687 RESID 75 (E): HA 4.415 4.415 4.337 0.078 RESID 75 (E): CA 56.061 56.061 56.983 -0.922 RESID 75 (E): CB 29.153 29.153 30.150 -0.997 RESID 75 (E): H 8.486 8.486 8.410 0.076 RESID 76 (S): HA 4.498 4.498 4.218 0.280 RESID 76 (S): CA 59.426 59.426 61.564 -2.138 RESID 76 (S): CB 64.071 64.071 63.244 0.827 RESID 76 (S): H 8.142 8.142 8.841 -0.699 RESID 77 (V): N 122.712 122.712 121.784 0.928 RESID 77 (V): HA 4.036 4.036 3.749 0.287 RESID 77 (V): CA 64.600 64.600 65.313 -0.713 RESID 77 (V): CB 30.843 30.843 31.056 -0.213 RESID 77 (V): H 8.750 8.750 8.148 0.602 RESID 78 (W): N 121.247 121.247 119.365 1.882 RESID 78 (W): HA 4.507 4.507 4.314 0.193 RESID 78 (W): CA 59.753 59.753 60.344 -0.591 RESID 78 (W): CB 29.332 29.332 29.328 0.004 RESID 78 (W): H 7.837 7.837 7.293 0.544 RESID 79 (N): N 119.032 119.032 117.311 1.721 RESID 79 (N): HA 4.382 4.382 4.487 -0.105 RESID 79 (N): CA 57.406 57.406 56.849 0.557 RESID 79 (N): CB 38.813 38.813 38.380 0.433 RESID 79 (N): H 7.856 7.856 7.866 -0.010 RESID 80 (M): N 117.280 117.280 117.633 -0.353 RESID 80 (M): HA 4.383 4.383 4.627 -0.244 RESID 80 (M): CA 58.111 58.111 57.569 0.542 RESID 80 (M): CB 32.350 32.350 31.974 0.376 RESID 80 (M): H 7.765 7.765 8.693 -0.928 RESID 81 (A): N 123.582 123.582 123.566 0.016 RESID 81 (A): HA 4.220 4.220 4.112 0.108 RESID 81 (A): CA 54.997 54.997 55.271 -0.274 RESID 81 (A): CB 17.615 17.615 17.903 -0.288 RESID 81 (A): H 8.019 8.019 7.774 0.245 RESID 82 (F): N 117.853 117.853 119.369 -1.516 RESID 82 (F): HA 4.201 4.201 4.251 -0.050 RESID 82 (F): CA 62.679 62.679 60.513 2.166 RESID 82 (F): CB 38.078 38.078 38.774 -0.696 RESID 82 (F): H 8.455 8.455 8.423 0.032 RESID 83 (D): N 118.244 118.244 118.982 -0.738 RESID 83 (D): HA 4.250 4.250 3.947 0.303 RESID 83 (D): CA 57.602 57.602 57.938 -0.336 RESID 83 (D): CB 40.117 40.117 40.462 -0.344 RESID 83 (D): H 7.615 7.615 7.983 -0.368 RESID 84 (F): N 120.090 120.090 120.491 -0.401 RESID 84 (F): HA 4.319 4.319 4.267 0.052 RESID 84 (F): CA 61.110 61.110 60.948 0.162 RESID 84 (F): CB 39.225 39.225 39.507 -0.282 RESID 84 (F): H 7.849 7.849 7.436 0.413 RESID 85 (I): N 122.915 122.915 120.046 2.869 RESID 85 (I): HA 3.372 3.372 3.686 -0.314 RESID 85 (I): CA 65.864 65.864 65.971 -0.107 RESID 85 (I): CB 38.422 38.422 38.053 0.369 RESID 85 (I): H 8.687 8.687 8.825 -0.138 RESID 86 (L): N 119.481 119.481 117.371 2.110 RESID 86 (L): HA 3.715 3.715 3.968 -0.253 RESID 86 (L): CA 57.875 57.875 58.460 -0.585 RESID 86 (L): CB 40.602 40.602 40.716 -0.114 RESID 86 (L): H 8.682 8.682 8.301 0.381 RESID 87 (D): N 118.290 118.290 119.216 -0.926 RESID 87 (D): HA 4.255 4.255 4.201 0.054 RESID 87 (D): CA 57.604 57.604 57.302 0.302 RESID 87 (D): CB 40.580 40.580 40.522 0.058 RESID 87 (D): H 8.301 8.301 7.701 0.600 RESID 88 (N): N 115.606 115.606 117.889 -2.283 RESID 88 (N): HA 4.139 4.139 4.348 -0.209 RESID 88 (N): CA 57.067 57.067 56.160 0.907 RESID 88 (N): CB 39.734 39.734 38.931 0.803 RESID 88 (N): H 7.421 7.421 7.862 -0.441 RESID 89 (V): N 120.092 120.092 117.451 2.641 RESID 89 (V): HA 3.421 3.421 3.953 -0.532 RESID 89 (V): CA 66.777 66.777 65.115 1.662 RESID 89 (V): CB 31.592 31.592 31.230 0.362 RESID 89 (V): H 8.367 8.367 7.656 0.711 RESID 90 (Q): N 118.315 118.315 118.279 0.036 RESID 90 (Q): HA 4.427 4.427 4.121 0.306 RESID 90 (Q): CA 58.918 58.918 58.483 0.434 RESID 90 (Q): CB 28.471 28.471 28.748 -0.277 RESID 90 (Q): H 8.780 8.780 8.079 0.701 RESID 91 (V): N 118.757 118.757 120.332 -1.575 RESID 91 (V): HA 3.720 3.720 3.728 -0.008 RESID 91 (V): CA 66.303 66.303 65.721 0.582 RESID 91 (V): CB 31.641 31.641 31.577 0.064 RESID 91 (V): H 7.640 7.640 7.816 -0.176 RESID 92 (V): N 120.289 120.289 119.915 0.374 RESID 92 (V): HA 3.728 3.728 3.681 0.047 RESID 92 (V): CA 66.270 66.270 66.438 -0.168 RESID 92 (V): CB 31.354 31.354 31.989 -0.635 RESID 92 (V): H 7.382 7.382 7.732 -0.350 RESID 93 (L): N 123.817 123.817 117.030 6.787 RESID 93 (L): HA 4.038 4.038 4.295 -0.257 RESID 93 (L): CA 58.777 58.777 57.893 0.884 RESID 93 (L): CB 41.790 41.790 41.505 0.285 RESID 93 (L): H 8.813 8.813 7.418 1.395 RESID 94 (Q): N 119.660 119.660 119.559 0.101 RESID 94 (Q): HA 3.990 3.990 4.286 -0.296 RESID 94 (Q): CA 58.977 58.977 58.569 0.408 RESID 94 (Q): CB 28.270 28.270 28.457 -0.187 RESID 94 (Q): H 8.469 8.469 7.798 0.671 RESID 95 (Q): N 117.593 117.593 116.913 0.680 RESID 95 (Q): HA 4.068 4.068 4.159 -0.091 RESID 95 (Q): CA 57.991 57.991 58.166 -0.175 RESID 95 (Q): CB 28.548 28.548 28.745 -0.197 RESID 95 (Q): H 8.088 8.088 7.627 0.461 RESID 96 (T): N 113.065 113.065 112.350 0.715 RESID 96 (T): HA 4.003 4.003 4.146 -0.143 RESID 96 (T): CA 64.857 64.857 64.011 0.846 RESID 96 (T): CB 69.618 69.618 69.400 0.218 RESID 96 (T): H 7.970 7.970 7.623 0.347 RESID 97 (Y): N 118.178 118.178 118.872 -0.694 RESID 97 (Y): HA 4.717 4.717 4.550 0.167 RESID 97 (Y): CA 58.312 58.312 59.444 -1.132 RESID 97 (Y): CB 40.223 40.223 39.821 0.402 RESID 97 (Y): H 8.438 8.438 8.220 0.218 RESID 98 (G): N 109.735 109.735 105.081 4.654 RESID 98 (G): CA 45.908 45.908 44.992 0.916 RESID 98 (G): H 8.014 8.014 8.051 -0.037 RESID 99 (S): N 114.137 114.137 114.414 -0.277 RESID 99 (S): HA 4.642 4.642 4.769 -0.127 RESID 99 (S): CA 57.226 57.226 56.760 0.466 RESID 99 (S): CB 64.294 64.294 66.009 -1.715 RESID 99 (S): H 7.666 7.666 7.983 -0.317 RESID 100 (T): N 110.514 110.514 111.907 -1.393 RESID 100 (T): HA 4.424 4.424 4.481 -0.057 RESID 100 (T): CA 60.964 60.964 60.427 0.537 RESID 100 (T): CB 70.303 70.303 71.409 -1.106 RESID 100 (T): H 7.899 7.899 8.057 -0.158 RESID 101 (L): N 124.047 124.047 121.531 2.516 RESID 101 (L): HA 4.313 4.313 4.400 -0.087 RESID 101 (L): CA 54.930 54.930 54.431 0.499 RESID 101 (L): CB 42.501 42.501 42.926 -0.425 RESID 101 (L): H 8.847 8.847 8.240 0.607 RESID 102 (K): N 124.883 124.883 121.311 3.572 RESID 102 (K): HA 4.415 4.415 4.343 0.072 RESID 102 (K): CA 55.588 55.588 55.977 -0.389 RESID 102 (K): CB 32.596 32.596 32.680 -0.084 RESID 102 (K): H 8.578 8.578 8.331 0.247 RESID 103 (V): N 122.753 122.753 128.314 -5.561 RESID 103 (V): HA 4.237 4.237 4.424 -0.187 RESID 103 (V): CA 61.956 61.956 61.657 0.298 RESID 103 (V): CB 32.747 32.747 31.560 1.187 RESID 103 (V): H 8.348 8.348 8.596 -0.248 N HA C CA CB H RESID 10 (P): ----- 0.076 ----- -0.625 0.005 ----- RESID 11 (N): 4.846 0.236 ----- -0.337 1.323 0.022 RESID 12 (L): 5.158 -0.643 ----- -1.547 -0.548 0.069 RESID 13 (A): 1.359 -0.486 ----- 1.240 -0.973 0.413 RESID 14 (G): 3.026 ----- ----- 0.188 ----- 0.061 RESID 15 (A): 2.100 0.301 ----- -0.099 1.024 0.092 RESID 16 (V): 4.902 0.143 ----- -2.192 0.862 -0.034 RESID 17 (E): 3.716 0.005 ----- 1.774 0.208 0.209 RESID 18 (F): ----- 0.170 ----- -0.479 -0.959 ----- RESID 19 (S): -0.481 -0.294 ----- 0.541 -0.490 0.584 RESID 20 (D): -1.892 0.023 ----- -0.208 -0.554 -0.592 RESID 21 (V): ----- -0.180 ----- 0.577 0.363 ----- RESID 22 (K): ----- -0.528 ----- 0.675 -0.466 ----- RESID 23 (T): -1.147 -0.288 ----- -0.174 -0.482 -0.333 RESID 24 (L): ----- 0.139 ----- -0.356 0.206 -0.234 RESID 25 (L): -0.480 0.028 ----- -0.114 0.784 0.405 RESID 26 (K): 0.072 -0.007 ----- 0.702 -0.258 0.608 RESID 27 (E): 1.010 -0.319 ----- 0.443 -0.359 -0.025 RESID 28 (W): 0.910 -0.024 ----- -1.034 -0.366 0.185 RESID 29 (I): -1.798 -0.672 ----- 0.198 -0.202 0.522 RESID 30 (T): -6.444 -0.098 ----- -0.632 0.965 -0.189 RESID 31 (T): -2.855 0.354 ----- -1.287 1.399 -0.399 RESID 32 (I): 2.270 0.183 ----- -0.399 -0.869 0.420 RESID 33 (S): 1.491 -0.266 ----- 0.120 -1.511 -0.302 RESID 34 (D): ----- 0.048 ----- -0.423 -0.549 -0.245 RESID 35 (P): ----- -0.402 ----- -0.666 -0.970 ----- RESID 36 (M): 1.414 -0.062 ----- 0.056 -1.762 1.005 RESID 37 (E): 5.395 -0.206 ----- 0.746 0.446 0.164 RESID 38 (E): -2.127 0.001 ----- 0.523 0.377 0.666 RESID 39 (D): -1.407 0.005 ----- 1.248 0.022 -0.470 RESID 40 (I): -0.303 -0.092 ----- 0.408 -0.788 -0.041 RESID 41 (L): -0.570 0.044 ----- 0.323 -0.754 0.416 RESID 42 (Q): 0.676 0.140 ----- 0.634 0.462 0.212 RESID 43 (V): 4.992 -0.025 ----- 1.259 0.828 0.369 RESID 44 (V): 0.374 -0.364 ----- 1.866 0.688 0.916 RESID 45 (R): 1.117 0.052 ----- -0.148 0.218 0.687 RESID 46 (Y): -1.394 0.228 ----- -0.295 0.590 0.133 RESID 47 (C): -2.014 -0.024 ----- 0.257 0.168 0.226 RESID 48 (T): -2.367 -0.211 ----- 0.300 -0.537 0.703 RESID 49 (D): 4.966 0.003 ----- 0.537 -1.220 0.395 RESID 50 (L): ----- -0.053 ----- 0.445 -0.410 ----- RESID 51 (I): 1.269 -0.327 ----- 1.611 0.378 0.279 RESID 52 (E): 3.739 -0.124 ----- 0.851 -0.421 0.588 RESID 53 (E): 0.092 -0.163 ----- 0.079 0.201 0.051 RESID 54 (K): 2.210 -0.293 ----- -0.657 -0.326 0.559 RESID 55 (D): 3.311 0.210 ----- -1.611 -1.741 0.199 RESID 56 (L): 2.329 -0.477 ----- 1.420 -0.268 -0.427 RESID 57 (E): 0.822 0.171 ----- -0.410 0.137 0.065 RESID 58 (K): 2.299 -0.266 ----- 0.752 0.275 -0.002 RESID 59 (L): -4.270 -0.125 ----- 0.107 -0.156 -0.000 RESID 60 (D): -0.669 -0.065 ----- 0.329 1.217 -0.233 RESID 61 (L): -2.101 -0.241 ----- 0.854 0.072 0.042 RESID 62 (V): 1.284 0.020 ----- 0.659 0.662 1.075 RESID 63 (I): 4.232 0.111 ----- -0.378 -0.507 0.483 RESID 64 (K): 0.240 -0.263 ----- 1.891 0.642 0.622 RESID 65 (Y): -0.681 -0.039 ----- 0.900 -0.041 0.378 RESID 66 (M): -1.608 -0.364 ----- 1.481 0.581 -0.150 RESID 67 (K): 2.038 -0.573 ----- 1.354 1.014 0.724 RESID 68 (R): -2.575 -0.232 ----- 0.020 -0.215 -0.426 RESID 69 (L): -4.570 -0.207 ----- 0.022 0.965 -0.217 RESID 70 (M): -0.699 0.058 ----- 0.714 0.019 1.179 RESID 71 (Q): -3.404 0.456 ----- -2.140 -0.718 -0.163 RESID 72 (Q): 1.792 0.170 ----- -0.329 0.337 -0.223 RESID 73 (S): -1.735 0.066 ----- 0.179 -0.964 0.076 RESID 74 (V): 5.636 -0.073 ----- 0.696 -0.656 0.059 RESID 75 (E): -1.687 0.078 ----- -0.922 -0.997 0.076 RESID 76 (S): ----- 0.280 ----- -2.138 0.827 -0.699 RESID 77 (V): 0.928 0.287 ----- -0.713 -0.213 0.602 RESID 78 (W): 1.882 0.193 ----- -0.591 0.004 0.544 RESID 79 (N): 1.721 -0.105 ----- 0.557 0.433 -0.010 RESID 80 (M): -0.353 -0.244 ----- 0.542 0.376 -0.928 RESID 81 (A): 0.016 0.108 ----- -0.274 -0.288 0.245 RESID 82 (F): -1.516 -0.050 ----- 2.166 -0.696 0.032 RESID 83 (D): -0.738 0.303 ----- -0.336 -0.344 -0.368 RESID 84 (F): -0.401 0.052 ----- 0.162 -0.282 0.413 RESID 85 (I): 2.869 -0.314 ----- -0.107 0.369 -0.138 RESID 86 (L): 2.110 -0.253 ----- -0.585 -0.114 0.381 RESID 87 (D): -0.926 0.054 ----- 0.302 0.058 0.600 RESID 88 (N): -2.283 -0.209 ----- 0.907 0.803 -0.441 RESID 89 (V): 2.641 -0.532 ----- 1.662 0.362 0.711 RESID 90 (Q): 0.036 0.306 ----- 0.434 -0.277 0.701 RESID 91 (V): -1.575 -0.008 ----- 0.582 0.064 -0.176 RESID 92 (V): 0.374 0.047 ----- -0.168 -0.635 -0.350 RESID 93 (L): 6.787 -0.257 ----- 0.884 0.285 1.395 RESID 94 (Q): 0.101 -0.296 ----- 0.408 -0.187 0.671 RESID 95 (Q): 0.680 -0.091 ----- -0.175 -0.197 0.461 RESID 96 (T): 0.715 -0.143 ----- 0.846 0.218 0.347 RESID 97 (Y): -0.694 0.167 ----- -1.132 0.402 0.218 RESID 98 (G): 4.654 ----- ----- 0.916 ----- -0.037 RESID 99 (S): -0.277 -0.127 ----- 0.466 -1.715 -0.317 RESID 100 (T): -1.393 -0.057 ----- 0.537 -1.106 -0.158 RESID 101 (L): 2.516 -0.087 ----- 0.499 -0.425 0.607 RESID 102 (K): 3.572 0.072 ----- -0.389 -0.084 0.247 RESID 103 (V): -5.561 -0.187 ----- 0.298 1.187 -0.248 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 86 Average Difference: -0.526 +/- 2.629 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 97 Average Difference: 0.067 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 95 Average Difference: -0.168 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 0.701 ppm Count: 93 Average Difference: 0.074 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 89 Average Difference: -0.171 +/- 0.438 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.055 -1.710 RESID 9 (A): HA 4.549 4.549 4.361 0.188 RESID 9 (A): CA 50.151 50.151 51.446 -1.295 RESID 9 (A): CB 18.185 18.185 18.960 -0.775 RESID 9 (A): H 7.992 7.992 8.374 -0.382 RESID 10 (P): HA 4.299 4.299 4.217 0.082 RESID 10 (P): CA 62.937 62.937 63.329 -0.392 RESID 10 (P): CB 31.902 31.902 31.960 -0.058 RESID 11 (N): N 117.877 117.877 113.536 4.341 RESID 11 (N): HA 4.646 4.646 4.425 0.221 RESID 11 (N): CA 53.077 53.077 53.624 -0.547 RESID 11 (N): CB 38.590 38.590 37.251 1.339 RESID 11 (N): H 8.467 8.467 8.673 -0.206 RESID 12 (L): N 122.874 122.874 118.403 4.471 RESID 12 (L): HA 4.290 4.290 4.771 -0.481 RESID 12 (L): CA 55.170 55.170 56.516 -1.346 RESID 12 (L): CB 42.131 42.131 42.731 -0.600 RESID 12 (L): H 8.196 8.196 8.058 0.138 RESID 13 (A): N 123.854 123.854 122.808 1.046 RESID 13 (A): HA 4.243 4.243 4.683 -0.440 RESID 13 (A): CA 52.672 52.672 51.377 1.295 RESID 13 (A): CB 18.923 18.923 19.764 -0.841 RESID 13 (A): H 8.214 8.214 7.800 0.414 RESID 14 (G): N 107.993 107.993 104.363 3.630 RESID 14 (G): CA 44.989 44.989 44.566 0.423 RESID 14 (G): H 8.246 8.246 8.363 -0.117 RESID 15 (A): N 123.594 123.594 120.533 3.061 RESID 15 (A): HA 4.330 4.330 3.978 0.352 RESID 15 (A): CA 52.147 52.147 52.139 0.008 RESID 15 (A): CB 18.941 18.941 17.213 1.728 RESID 15 (A): H 8.017 8.017 7.677 0.340 RESID 16 (V): N 119.010 119.010 112.257 6.753 RESID 16 (V): HA 4.036 4.036 3.985 0.051 RESID 16 (V): CA 62.127 62.127 64.513 -2.386 RESID 16 (V): CB 32.727 32.727 31.671 1.056 RESID 16 (V): H 8.060 8.060 8.100 -0.040 RESID 17 (E): N 124.211 124.211 119.970 4.241 RESID 17 (E): HA 4.429 4.429 4.318 0.111 RESID 17 (E): CA 57.429 57.429 55.679 1.750 RESID 17 (E): CB 29.421 29.421 28.493 0.928 RESID 17 (E): H 8.436 8.436 8.124 0.312 RESID 18 (F): HA 4.291 4.291 4.252 0.039 RESID 18 (F): CA 60.955 60.955 60.345 0.610 RESID 18 (F): CB 38.464 38.464 39.470 -1.006 RESID 19 (S): N 112.147 112.147 113.875 -1.728 RESID 19 (S): HA 3.659 3.659 3.902 -0.243 RESID 19 (S): CA 61.576 61.576 61.644 -0.068 RESID 19 (S): CB 61.649 61.649 62.663 -1.014 RESID 19 (S): H 8.871 8.871 8.292 0.579 RESID 20 (D): N 120.916 120.916 122.857 -1.941 RESID 20 (D): HA 4.492 4.492 4.484 0.008 RESID 20 (D): CA 56.696 56.696 57.024 -0.328 RESID 20 (D): CB 40.543 40.543 40.633 -0.090 RESID 20 (D): H 7.019 7.019 7.609 -0.590 RESID 21 (V): HA 3.224 3.224 3.628 -0.404 RESID 21 (V): CA 66.801 66.801 65.473 1.328 RESID 21 (V): CB 31.741 31.741 31.696 0.045 RESID 22 (K): HA 3.435 3.435 3.937 -0.502 RESID 22 (K): CA 60.282 60.282 59.690 0.592 RESID 22 (K): CB 31.283 31.283 31.761 -0.478 RESID 23 (T): N 116.224 116.224 115.974 0.250 RESID 23 (T): HA 3.796 3.796 4.181 -0.385 RESID 23 (T): CA 66.591 66.591 66.223 0.368 RESID 23 (T): CB 68.361 68.361 68.946 -0.585 RESID 23 (T): H 7.391 7.391 7.465 -0.074 RESID 24 (L): HA 4.022 4.022 4.282 -0.260 RESID 24 (L): CA 57.911 57.911 57.673 0.238 RESID 24 (L): CB 42.110 42.110 41.956 0.154 RESID 24 (L): H 7.699 7.699 7.780 -0.081 RESID 25 (L): N 118.389 118.389 120.034 -1.645 RESID 25 (L): HA 4.135 4.135 4.210 -0.075 RESID 25 (L): CA 57.864 57.864 58.313 -0.449 RESID 25 (L): CB 42.653 42.653 41.858 0.795 RESID 25 (L): H 8.331 8.331 7.956 0.375 RESID 26 (K): N 118.433 118.433 118.193 0.240 RESID 26 (K): HA 3.833 3.833 3.910 -0.077 RESID 26 (K): CA 60.095 60.095 59.501 0.594 RESID 26 (K): CB 31.623 31.623 32.128 -0.505 RESID 26 (K): H 8.464 8.464 7.696 0.768 RESID 27 (E): N 120.838 120.838 119.873 0.965 RESID 27 (E): HA 3.945 3.945 4.257 -0.312 RESID 27 (E): CA 59.509 59.509 58.742 0.767 RESID 27 (E): CB 29.199 29.199 29.771 -0.572 RESID 27 (E): H 8.246 8.246 7.896 0.350 RESID 28 (W): N 122.200 122.200 121.740 0.460 RESID 28 (W): HA 4.597 4.597 4.613 -0.016 RESID 28 (W): CA 59.443 59.443 60.781 -1.338 RESID 28 (W): CB 29.083 29.083 29.574 -0.491 RESID 28 (W): H 8.143 8.143 8.169 -0.026 RESID 29 (I): N 114.954 114.954 116.952 -1.998 RESID 29 (I): HA 2.742 2.742 3.560 -0.818 RESID 29 (I): CA 62.759 62.759 62.833 -0.074 RESID 29 (I): CB 37.992 37.992 38.061 -0.069 RESID 29 (I): H 7.999 7.999 7.455 0.544 RESID 30 (T): N 106.869 106.869 113.078 -6.209 RESID 30 (T): HA 4.117 4.117 4.181 -0.064 RESID 30 (T): CA 63.447 63.447 64.822 -1.375 RESID 30 (T): CB 70.045 70.045 68.930 1.115 RESID 30 (T): H 7.622 7.622 7.575 0.047 RESID 31 (T): N 111.890 111.890 115.311 -3.421 RESID 31 (T): HA 4.503 4.503 4.094 0.409 RESID 31 (T): CA 63.231 63.231 64.606 -1.375 RESID 31 (T): CB 70.556 70.556 69.212 1.344 RESID 31 (T): H 7.588 7.588 8.125 -0.537 RESID 32 (I): N 123.663 123.663 122.186 1.477 RESID 32 (I): HA 4.499 4.499 4.307 0.192 RESID 32 (I): CA 59.426 59.426 59.419 0.007 RESID 32 (I): CB 37.378 37.378 38.326 -0.948 RESID 32 (I): H 7.929 7.929 7.485 0.444 RESID 33 (S): N 119.544 119.544 117.288 2.256 RESID 33 (S): HA 4.523 4.523 4.742 -0.219 RESID 33 (S): CA 59.189 59.189 58.782 0.407 RESID 33 (S): CB 63.838 63.838 65.402 -1.564 RESID 33 (S): H 8.418 8.418 8.709 -0.291 RESID 34 (D): HA 4.821 4.821 4.885 -0.064 RESID 34 (D): CA 51.168 51.168 51.926 -0.758 RESID 34 (D): CB 41.139 41.139 41.463 -0.324 RESID 34 (D): H 7.730 7.730 7.850 -0.120 RESID 35 (P): HA 4.167 4.167 4.469 -0.302 RESID 35 (P): CA 62.085 62.085 62.754 -0.669 RESID 35 (P): CB 31.767 31.767 32.895 -1.128 RESID 36 (M): N 121.309 121.309 117.226 4.083 RESID 36 (M): HA 4.565 4.565 4.792 -0.227 RESID 36 (M): CA 53.867 53.867 53.113 0.754 RESID 36 (M): CB 32.411 32.411 35.169 -2.758 RESID 36 (M): H 9.165 9.165 8.364 0.801 RESID 37 (E): N 125.284 125.284 120.204 5.080 RESID 37 (E): HA 3.744 3.744 3.876 -0.132 RESID 37 (E): CA 60.307 60.307 59.798 0.509 RESID 37 (E): CB 29.448 29.448 28.957 0.491 RESID 37 (E): H 9.034 9.034 8.880 0.154 RESID 38 (E): N 116.000 116.000 118.096 -2.096 RESID 38 (E): HA 4.003 4.003 4.019 -0.016 RESID 38 (E): CA 59.588 59.588 59.141 0.447 RESID 38 (E): CB 29.280 29.280 28.807 0.473 RESID 38 (E): H 9.356 9.356 8.850 0.506 RESID 39 (D): N 118.974 118.974 120.685 -1.711 RESID 39 (D): HA 4.493 4.493 4.349 0.143 RESID 39 (D): CA 57.231 57.231 57.539 -0.308 RESID 39 (D): CB 41.226 41.226 40.401 0.825 RESID 39 (D): H 7.169 7.169 8.019 -0.850 RESID 40 (I): N 120.269 120.269 119.029 1.240 RESID 40 (I): HA 3.845 3.845 3.945 -0.100 RESID 40 (I): CA 65.345 65.345 64.675 0.670 RESID 40 (I): CB 37.500 37.500 38.021 -0.521 RESID 40 (I): H 7.766 7.766 7.266 0.500 RESID 41 (L): N 118.715 118.715 119.921 -1.206 RESID 41 (L): HA 4.131 4.131 4.049 0.082 RESID 41 (L): CA 57.835 57.835 57.394 0.441 RESID 41 (L): CB 40.819 40.819 41.245 -0.426 RESID 41 (L): H 8.726 8.726 7.930 0.796 RESID 42 (Q): N 119.539 119.539 118.659 0.880 RESID 42 (Q): HA 4.177 4.177 4.062 0.115 RESID 42 (Q): CA 59.241 59.241 58.793 0.448 RESID 42 (Q): CB 28.518 28.518 28.534 -0.016 RESID 42 (Q): H 7.768 7.768 8.336 -0.568 RESID 43 (V): N 121.194 121.194 115.155 6.039 RESID 43 (V): HA 3.787 3.787 3.771 0.016 RESID 43 (V): CA 66.760 66.760 66.044 0.716 RESID 43 (V): CB 31.423 31.423 31.211 0.212 RESID 43 (V): H 7.712 7.712 7.466 0.246 RESID 44 (V): N 120.876 120.876 119.837 1.039 RESID 44 (V): HA 3.422 3.422 3.815 -0.393 RESID 44 (V): CA 67.910 67.910 65.711 2.199 RESID 44 (V): CB 31.392 31.392 31.441 -0.049 RESID 44 (V): H 8.232 8.232 7.461 0.771 RESID 45 (R): N 120.934 120.934 119.897 1.037 RESID 45 (R): HA 4.148 4.148 4.120 0.028 RESID 45 (R): CA 58.593 58.593 58.481 0.112 RESID 45 (R): CB 29.608 29.608 29.459 0.149 RESID 45 (R): H 8.489 8.489 7.716 0.773 RESID 46 (Y): N 120.548 120.548 122.200 -1.652 RESID 46 (Y): HA 4.547 4.547 4.344 0.203 RESID 46 (Y): CA 60.926 60.926 60.742 0.184 RESID 46 (Y): CB 38.447 38.447 38.129 0.318 RESID 46 (Y): H 7.870 7.870 7.639 0.231 RESID 47 (C): N 115.132 115.132 116.667 -1.535 RESID 47 (C): HA 3.738 3.738 3.752 -0.014 RESID 47 (C): CA 64.313 64.313 63.053 1.260 RESID 47 (C): CB 27.744 27.744 26.379 1.365 RESID 47 (C): H 8.109 8.109 7.885 0.224 RESID 48 (T): N 114.153 114.153 116.525 -2.372 RESID 48 (T): HA 3.877 3.877 4.043 -0.166 RESID 48 (T): CA 66.755 66.755 67.692 -0.937 RESID 48 (T): CB 67.593 67.593 68.559 -0.966 RESID 48 (T): H 8.776 8.776 7.629 1.147 RESID 49 (D): N 126.528 126.528 121.907 4.621 RESID 49 (D): HA 4.425 4.425 4.428 -0.003 RESID 49 (D): CA 57.688 57.688 56.688 1.000 RESID 49 (D): CB 39.249 39.249 40.750 -1.501 RESID 49 (D): H 8.697 8.697 7.740 0.957 RESID 50 (L): HA 3.924 3.924 3.980 -0.056 RESID 50 (L): CA 58.157 58.157 57.887 0.270 RESID 50 (L): CB 41.408 41.408 41.944 -0.536 RESID 51 (I): N 118.832 118.832 118.046 0.786 RESID 51 (I): HA 3.417 3.417 3.714 -0.297 RESID 51 (I): CA 66.261 66.261 65.012 1.249 RESID 51 (I): CB 37.691 37.691 37.332 0.359 RESID 51 (I): H 7.639 7.639 7.444 0.195 RESID 52 (E): N 123.247 123.247 119.377 3.870 RESID 52 (E): HA 4.001 4.001 4.165 -0.164 RESID 52 (E): CA 59.592 59.592 58.714 0.878 RESID 52 (E): CB 29.068 29.068 29.267 -0.199 RESID 52 (E): H 8.506 8.506 7.886 0.620 RESID 53 (E): N 116.384 116.384 116.206 0.178 RESID 53 (E): HA 4.294 4.294 4.459 -0.165 RESID 53 (E): CA 55.907 55.907 55.787 0.120 RESID 53 (E): CB 29.710 29.710 29.678 0.032 RESID 53 (E): H 7.716 7.716 7.743 -0.027 RESID 54 (K): N 116.934 116.934 114.523 2.411 RESID 54 (K): HA 3.662 3.662 3.947 -0.285 RESID 54 (K): CA 57.278 57.278 57.914 -0.636 RESID 54 (K): CB 29.785 29.785 30.102 -0.317 RESID 54 (K): H 8.089 8.089 7.530 0.559 RESID 55 (D): N 122.549 122.549 119.104 3.445 RESID 55 (D): HA 5.058 5.058 4.780 0.278 RESID 55 (D): CA 51.306 51.306 53.335 -2.029 RESID 55 (D): CB 38.856 38.856 40.469 -1.613 RESID 55 (D): H 8.497 8.497 8.332 0.165 RESID 56 (L): N 119.627 119.627 117.528 2.099 RESID 56 (L): HA 3.901 3.901 4.259 -0.358 RESID 56 (L): CA 56.528 56.528 55.502 1.026 RESID 56 (L): CB 40.034 40.034 40.327 -0.293 RESID 56 (L): H 7.578 7.578 7.974 -0.396 RESID 57 (E): N 121.433 121.433 120.487 0.946 RESID 57 (E): HA 4.041 4.041 3.848 0.193 RESID 57 (E): CA 59.321 59.321 59.605 -0.284 RESID 57 (E): CB 29.229 29.229 28.962 0.267 RESID 57 (E): H 8.614 8.614 8.341 0.273 RESID 58 (K): N 119.832 119.832 117.815 2.017 RESID 58 (K): HA 3.760 3.760 3.812 -0.052 RESID 58 (K): CA 59.273 59.273 59.030 0.243 RESID 58 (K): CB 32.370 32.370 32.400 -0.030 RESID 58 (K): H 7.527 7.527 7.377 0.150 RESID 59 (L): N 117.844 117.844 119.899 -2.055 RESID 59 (L): HA 3.912 3.912 4.010 -0.098 RESID 59 (L): CA 57.865 57.865 57.748 0.117 RESID 59 (L): CB 41.382 41.382 41.254 0.128 RESID 59 (L): H 7.570 7.570 7.520 0.050 RESID 60 (D): N 117.630 117.630 119.424 -1.794 RESID 60 (D): HA 4.273 4.273 4.308 -0.035 RESID 60 (D): CA 57.695 57.695 57.304 0.391 RESID 60 (D): CB 42.074 42.074 40.880 1.194 RESID 60 (D): H 7.849 7.849 7.854 -0.005 RESID 61 (L): N 116.500 116.500 118.960 -2.460 RESID 61 (L): HA 3.924 3.924 4.158 -0.234 RESID 61 (L): CA 57.886 57.886 57.029 0.858 RESID 61 (L): CB 41.825 41.825 41.763 0.062 RESID 61 (L): H 7.484 7.484 7.430 0.054 RESID 62 (V): N 120.681 120.681 119.679 1.002 RESID 62 (V): HA 3.963 3.963 3.932 0.031 RESID 62 (V): CA 66.843 66.843 66.241 0.602 RESID 62 (V): CB 31.954 31.954 30.862 1.092 RESID 62 (V): H 8.682 8.682 7.384 1.298 RESID 63 (I): N 122.448 122.448 117.970 4.478 RESID 63 (I): HA 3.995 3.995 3.821 0.174 RESID 63 (I): CA 63.777 63.777 64.497 -0.720 RESID 63 (I): CB 35.707 35.707 36.423 -0.716 RESID 63 (I): H 8.824 8.824 7.942 0.882 RESID 64 (K): N 118.898 118.898 118.911 -0.013 RESID 64 (K): HA 3.889 3.889 4.174 -0.285 RESID 64 (K): CA 60.416 60.416 59.113 1.303 RESID 64 (K): CB 32.563 32.563 31.951 0.612 RESID 64 (K): H 8.368 8.368 7.698 0.670 RESID 65 (Y): N 121.217 121.217 121.533 -0.316 RESID 65 (Y): HA 4.330 4.330 4.377 -0.047 RESID 65 (Y): CA 61.779 61.779 60.933 0.846 RESID 65 (Y): CB 38.898 38.898 38.752 0.146 RESID 65 (Y): H 8.200 8.200 7.462 0.738 RESID 66 (M): N 116.741 116.741 118.653 -1.912 RESID 66 (M): HA 3.682 3.682 3.998 -0.316 RESID 66 (M): CA 60.444 60.444 59.418 1.026 RESID 66 (M): CB 33.627 33.627 33.327 0.300 RESID 66 (M): H 8.681 8.681 8.936 -0.255 RESID 67 (K): N 119.826 119.826 117.855 1.971 RESID 67 (K): HA 2.637 2.637 2.921 -0.284 RESID 67 (K): CA 59.949 59.949 59.076 0.873 RESID 67 (K): CB 32.596 32.596 31.729 0.867 RESID 67 (K): H 8.563 8.563 8.251 0.312 RESID 68 (R): N 116.343 116.343 117.933 -1.590 RESID 68 (R): HA 3.859 3.859 4.087 -0.228 RESID 68 (R): CA 58.254 58.254 58.288 -0.034 RESID 68 (R): CB 29.605 29.605 29.685 -0.080 RESID 68 (R): H 7.117 7.117 7.503 -0.386 RESID 69 (L): N 116.573 116.573 121.048 -4.475 RESID 69 (L): HA 3.847 3.847 4.076 -0.229 RESID 69 (L): CA 56.861 56.861 57.038 -0.177 RESID 69 (L): CB 42.950 42.950 42.048 0.902 RESID 69 (L): H 7.360 7.360 6.984 0.376 RESID 70 (M): N 115.874 115.874 116.488 -0.614 RESID 70 (M): HA 3.823 3.823 3.730 0.093 RESID 70 (M): CA 59.195 59.195 58.622 0.573 RESID 70 (M): CB 32.315 32.315 32.038 0.277 RESID 70 (M): H 8.769 8.769 8.338 0.431 RESID 71 (Q): N 114.286 114.286 117.697 -3.411 RESID 71 (Q): HA 4.416 4.416 3.954 0.462 RESID 71 (Q): CA 56.527 56.527 58.578 -2.051 RESID 71 (Q): CB 27.446 27.446 28.194 -0.748 RESID 71 (Q): H 7.522 7.522 7.568 -0.046 RESID 72 (Q): N 117.645 117.645 116.084 1.561 RESID 72 (Q): HA 4.198 4.198 4.062 0.136 RESID 72 (Q): CA 56.549 56.549 56.629 -0.080 RESID 72 (Q): CB 28.824 28.824 28.417 0.407 RESID 72 (Q): H 7.279 7.279 7.550 -0.271 RESID 73 (S): N 113.600 113.600 115.545 -1.945 RESID 73 (S): HA 4.504 4.504 4.422 0.082 RESID 73 (S): CA 57.600 57.600 58.305 -0.705 RESID 73 (S): CB 63.542 63.542 64.594 -1.052 RESID 73 (S): H 7.588 7.588 7.363 0.225 RESID 74 (V): N 121.652 121.652 117.071 4.581 RESID 74 (V): HA 4.136 4.136 4.221 -0.085 RESID 74 (V): CA 62.985 62.985 62.814 0.171 RESID 74 (V): CB 31.797 31.797 32.390 -0.593 RESID 74 (V): H 8.300 8.300 8.052 0.248 RESID 75 (E): N 120.481 120.481 122.689 -2.208 RESID 75 (E): HA 4.415 4.415 4.365 0.050 RESID 75 (E): CA 56.061 56.061 56.823 -0.762 RESID 75 (E): CB 29.153 29.153 29.598 -0.445 RESID 75 (E): H 8.486 8.486 8.414 0.072 RESID 76 (S): HA 4.498 4.498 4.186 0.312 RESID 76 (S): CA 59.426 59.426 61.215 -1.789 RESID 76 (S): CB 64.071 64.071 63.329 0.742 RESID 76 (S): H 8.142 8.142 8.862 -0.720 RESID 77 (V): N 122.712 122.712 121.024 1.688 RESID 77 (V): HA 4.036 4.036 3.740 0.296 RESID 77 (V): CA 64.600 64.600 65.326 -0.726 RESID 77 (V): CB 30.843 30.843 31.471 -0.628 RESID 77 (V): H 8.750 8.750 7.891 0.859 RESID 78 (W): N 121.247 121.247 119.932 1.315 RESID 78 (W): HA 4.507 4.507 4.348 0.159 RESID 78 (W): CA 59.753 59.753 60.747 -0.994 RESID 78 (W): CB 29.332 29.332 29.491 -0.159 RESID 78 (W): H 7.837 7.837 7.609 0.228 RESID 79 (N): N 119.032 119.032 117.397 1.635 RESID 79 (N): HA 4.382 4.382 4.559 -0.177 RESID 79 (N): CA 57.406 57.406 56.818 0.588 RESID 79 (N): CB 38.813 38.813 38.423 0.390 RESID 79 (N): H 7.856 7.856 7.984 -0.128 RESID 80 (M): N 117.280 117.280 117.818 -0.538 RESID 80 (M): HA 4.383 4.383 4.433 -0.050 RESID 80 (M): CA 58.111 58.111 57.976 0.135 RESID 80 (M): CB 32.350 32.350 31.951 0.399 RESID 80 (M): H 7.765 7.765 8.548 -0.783 RESID 81 (A): N 123.582 123.582 122.693 0.889 RESID 81 (A): HA 4.220 4.220 4.200 0.020 RESID 81 (A): CA 54.997 54.997 55.000 -0.003 RESID 81 (A): CB 17.615 17.615 18.020 -0.405 RESID 81 (A): H 8.019 8.019 7.710 0.309 RESID 82 (F): N 117.853 117.853 120.344 -2.491 RESID 82 (F): HA 4.201 4.201 4.305 -0.104 RESID 82 (F): CA 62.679 62.679 60.446 2.233 RESID 82 (F): CB 38.078 38.078 39.058 -0.980 RESID 82 (F): H 8.455 8.455 8.769 -0.314 RESID 83 (D): N 118.244 118.244 118.952 -0.708 RESID 83 (D): HA 4.250 4.250 3.934 0.316 RESID 83 (D): CA 57.602 57.602 57.385 0.217 RESID 83 (D): CB 40.117 40.117 40.285 -0.168 RESID 83 (D): H 7.615 7.615 8.056 -0.441 RESID 84 (F): N 120.090 120.090 120.857 -0.767 RESID 84 (F): HA 4.319 4.319 4.246 0.073 RESID 84 (F): CA 61.110 61.110 61.331 -0.221 RESID 84 (F): CB 39.225 39.225 39.435 -0.210 RESID 84 (F): H 7.849 7.849 7.334 0.515 RESID 85 (I): N 122.915 122.915 120.300 2.615 RESID 85 (I): HA 3.372 3.372 3.638 -0.266 RESID 85 (I): CA 65.864 65.864 66.100 -0.236 RESID 85 (I): CB 38.422 38.422 38.014 0.408 RESID 85 (I): H 8.687 8.687 8.668 0.019 RESID 86 (L): N 119.481 119.481 117.561 1.920 RESID 86 (L): HA 3.715 3.715 3.886 -0.171 RESID 86 (L): CA 57.875 57.875 58.362 -0.487 RESID 86 (L): CB 40.602 40.602 40.652 -0.050 RESID 86 (L): H 8.682 8.682 8.143 0.539 RESID 87 (D): N 118.290 118.290 119.042 -0.752 RESID 87 (D): HA 4.255 4.255 4.191 0.064 RESID 87 (D): CA 57.604 57.604 57.256 0.348 RESID 87 (D): CB 40.580 40.580 40.512 0.068 RESID 87 (D): H 8.301 8.301 7.714 0.587 RESID 88 (N): N 115.606 115.606 117.828 -2.222 RESID 88 (N): HA 4.139 4.139 4.345 -0.206 RESID 88 (N): CA 57.067 57.067 56.034 1.033 RESID 88 (N): CB 39.734 39.734 38.888 0.847 RESID 88 (N): H 7.421 7.421 7.946 -0.525 RESID 89 (V): N 120.092 120.092 117.113 2.979 RESID 89 (V): HA 3.421 3.421 3.932 -0.511 RESID 89 (V): CA 66.777 66.777 65.745 1.032 RESID 89 (V): CB 31.592 31.592 30.801 0.791 RESID 89 (V): H 8.367 8.367 7.787 0.580 RESID 90 (Q): N 118.315 118.315 118.847 -0.532 RESID 90 (Q): HA 4.427 4.427 4.118 0.309 RESID 90 (Q): CA 58.918 58.918 58.527 0.391 RESID 90 (Q): CB 28.471 28.471 28.616 -0.145 RESID 90 (Q): H 8.780 8.780 8.196 0.584 RESID 91 (V): N 118.757 118.757 120.384 -1.627 RESID 91 (V): HA 3.720 3.720 3.707 0.013 RESID 91 (V): CA 66.303 66.303 65.784 0.519 RESID 91 (V): CB 31.641 31.641 31.478 0.163 RESID 91 (V): H 7.640 7.640 7.938 -0.298 RESID 92 (V): N 120.289 120.289 119.782 0.507 RESID 92 (V): HA 3.728 3.728 3.674 0.054 RESID 92 (V): CA 66.270 66.270 66.415 -0.145 RESID 92 (V): CB 31.354 31.354 31.968 -0.614 RESID 92 (V): H 7.382 7.382 7.664 -0.282 RESID 93 (L): N 123.817 123.817 117.120 6.697 RESID 93 (L): HA 4.038 4.038 4.284 -0.246 RESID 93 (L): CA 58.777 58.777 57.876 0.901 RESID 93 (L): CB 41.790 41.790 41.501 0.289 RESID 93 (L): H 8.813 8.813 7.414 1.399 RESID 94 (Q): N 119.660 119.660 119.575 0.085 RESID 94 (Q): HA 3.990 3.990 4.284 -0.294 RESID 94 (Q): CA 58.977 58.977 58.568 0.409 RESID 94 (Q): CB 28.270 28.270 28.474 -0.204 RESID 94 (Q): H 8.469 8.469 7.843 0.626 RESID 95 (Q): N 117.593 117.593 117.114 0.479 RESID 95 (Q): HA 4.068 4.068 4.157 -0.089 RESID 95 (Q): CA 57.991 57.991 58.168 -0.177 RESID 95 (Q): CB 28.548 28.548 28.747 -0.199 RESID 95 (Q): H 8.088 8.088 7.696 0.392 RESID 96 (T): N 113.065 113.065 112.309 0.756 RESID 96 (T): HA 4.003 4.003 4.136 -0.133 RESID 96 (T): CA 64.857 64.857 64.050 0.807 RESID 96 (T): CB 69.618 69.618 69.239 0.379 RESID 96 (T): H 7.970 7.970 7.668 0.302 RESID 97 (Y): N 118.178 118.178 118.418 -0.240 RESID 97 (Y): HA 4.717 4.717 4.569 0.148 RESID 97 (Y): CA 58.312 58.312 59.668 -1.356 RESID 97 (Y): CB 40.223 40.223 39.786 0.437 RESID 97 (Y): H 8.438 8.438 8.420 0.018 RESID 98 (G): N 109.735 109.735 104.288 5.447 RESID 98 (G): CA 45.908 45.908 45.139 0.769 RESID 98 (G): H 8.014 8.014 8.068 -0.054 RESID 99 (S): N 114.137 114.137 114.987 -0.850 RESID 99 (S): HA 4.642 4.642 4.791 -0.149 RESID 99 (S): CA 57.226 57.226 56.900 0.326 RESID 99 (S): CB 64.294 64.294 65.232 -0.938 RESID 99 (S): H 7.666 7.666 7.945 -0.279 RESID 100 (T): N 110.514 110.514 111.926 -1.412 RESID 100 (T): HA 4.424 4.424 4.539 -0.115 RESID 100 (T): CA 60.964 60.964 60.862 0.102 RESID 100 (T): CB 70.303 70.303 71.149 -0.846 RESID 100 (T): H 7.899 7.899 8.166 -0.267 RESID 101 (L): N 124.047 124.047 120.814 3.233 RESID 101 (L): HA 4.313 4.313 4.534 -0.221 RESID 101 (L): CA 54.930 54.930 54.105 0.826 RESID 101 (L): CB 42.501 42.501 43.062 -0.561 RESID 101 (L): H 8.847 8.847 8.350 0.497 RESID 102 (K): N 124.883 124.883 121.343 3.540 RESID 102 (K): HA 4.415 4.415 4.338 0.077 RESID 102 (K): CA 55.588 55.588 56.261 -0.673 RESID 102 (K): CB 32.596 32.596 33.644 -1.048 RESID 102 (K): H 8.578 8.578 8.340 0.238 RESID 103 (V): N 122.753 122.753 125.570 -2.817 RESID 103 (V): HA 4.237 4.237 4.410 -0.173 RESID 103 (V): CA 61.956 61.956 61.662 0.294 RESID 103 (V): CB 32.747 32.747 30.975 1.772 RESID 103 (V): H 8.348 8.348 8.527 -0.179 N HA C CA CB H RESID 10 (P): ----- 0.082 ----- -0.392 -0.058 ----- RESID 11 (N): 4.341 0.221 ----- -0.547 1.339 -0.206 RESID 12 (L): 4.471 -0.481 ----- -1.346 -0.600 0.138 RESID 13 (A): 1.046 -0.440 ----- 1.295 -0.841 0.414 RESID 14 (G): 3.630 ----- ----- 0.423 ----- -0.117 RESID 15 (A): 3.061 0.352 ----- 0.008 1.728 0.340 RESID 16 (V): 6.753 0.051 ----- -2.386 1.056 -0.040 RESID 17 (E): 4.241 0.111 ----- 1.750 0.928 0.312 RESID 18 (F): ----- 0.039 ----- 0.610 -1.006 ----- RESID 19 (S): -1.728 -0.243 ----- -0.068 -1.014 0.579 RESID 20 (D): -1.941 0.008 ----- -0.328 -0.090 -0.590 RESID 21 (V): ----- -0.404 ----- 1.328 0.045 ----- RESID 22 (K): ----- -0.502 ----- 0.592 -0.478 ----- RESID 23 (T): 0.250 -0.385 ----- 0.368 -0.585 -0.074 RESID 24 (L): ----- -0.260 ----- 0.238 0.154 -0.081 RESID 25 (L): -1.645 -0.075 ----- -0.449 0.795 0.375 RESID 26 (K): 0.240 -0.077 ----- 0.594 -0.505 0.768 RESID 27 (E): 0.965 -0.312 ----- 0.767 -0.572 0.350 RESID 28 (W): 0.460 -0.016 ----- -1.338 -0.491 -0.026 RESID 29 (I): -1.998 -0.818 ----- -0.074 -0.069 0.544 RESID 30 (T): -6.209 -0.064 ----- -1.375 1.115 0.047 RESID 31 (T): -3.421 0.409 ----- -1.375 1.344 -0.537 RESID 32 (I): 1.477 0.192 ----- 0.007 -0.948 0.444 RESID 33 (S): 2.256 -0.219 ----- 0.407 -1.564 -0.291 RESID 34 (D): ----- -0.064 ----- -0.758 -0.324 -0.120 RESID 35 (P): ----- -0.302 ----- -0.669 -1.128 ----- RESID 36 (M): 4.083 -0.227 ----- 0.754 -2.758 0.801 RESID 37 (E): 5.080 -0.132 ----- 0.509 0.491 0.154 RESID 38 (E): -2.096 -0.016 ----- 0.447 0.473 0.506 RESID 39 (D): -1.711 0.143 ----- -0.308 0.825 -0.850 RESID 40 (I): 1.240 -0.100 ----- 0.670 -0.521 0.500 RESID 41 (L): -1.206 0.082 ----- 0.441 -0.426 0.796 RESID 42 (Q): 0.880 0.115 ----- 0.448 -0.016 -0.568 RESID 43 (V): 6.039 0.016 ----- 0.716 0.212 0.246 RESID 44 (V): 1.039 -0.393 ----- 2.199 -0.049 0.771 RESID 45 (R): 1.037 0.028 ----- 0.112 0.149 0.773 RESID 46 (Y): -1.652 0.203 ----- 0.184 0.318 0.231 RESID 47 (C): -1.535 -0.014 ----- 1.260 1.365 0.224 RESID 48 (T): -2.372 -0.166 ----- -0.937 -0.966 1.147 RESID 49 (D): 4.621 -0.003 ----- 1.000 -1.501 0.957 RESID 50 (L): ----- -0.056 ----- 0.270 -0.536 ----- RESID 51 (I): 0.786 -0.297 ----- 1.249 0.359 0.195 RESID 52 (E): 3.870 -0.164 ----- 0.878 -0.199 0.620 RESID 53 (E): 0.178 -0.165 ----- 0.120 0.032 -0.027 RESID 54 (K): 2.411 -0.285 ----- -0.636 -0.317 0.559 RESID 55 (D): 3.445 0.278 ----- -2.029 -1.613 0.165 RESID 56 (L): 2.099 -0.358 ----- 1.026 -0.293 -0.396 RESID 57 (E): 0.946 0.193 ----- -0.284 0.267 0.273 RESID 58 (K): 2.017 -0.052 ----- 0.243 -0.030 0.150 RESID 59 (L): -2.055 -0.098 ----- 0.117 0.128 0.050 RESID 60 (D): -1.794 -0.035 ----- 0.391 1.194 -0.005 RESID 61 (L): -2.460 -0.234 ----- 0.858 0.062 0.054 RESID 62 (V): 1.002 0.031 ----- 0.602 1.092 1.298 RESID 63 (I): 4.478 0.174 ----- -0.720 -0.716 0.882 RESID 64 (K): -0.013 -0.285 ----- 1.303 0.612 0.670 RESID 65 (Y): -0.316 -0.047 ----- 0.846 0.146 0.738 RESID 66 (M): -1.912 -0.316 ----- 1.026 0.300 -0.255 RESID 67 (K): 1.971 -0.284 ----- 0.873 0.867 0.312 RESID 68 (R): -1.590 -0.228 ----- -0.034 -0.080 -0.386 RESID 69 (L): -4.475 -0.229 ----- -0.177 0.902 0.376 RESID 70 (M): -0.614 0.093 ----- 0.573 0.277 0.431 RESID 71 (Q): -3.411 0.462 ----- -2.051 -0.748 -0.046 RESID 72 (Q): 1.561 0.136 ----- -0.080 0.407 -0.271 RESID 73 (S): -1.945 0.082 ----- -0.705 -1.052 0.225 RESID 74 (V): 4.581 -0.085 ----- 0.171 -0.593 0.248 RESID 75 (E): -2.208 0.050 ----- -0.762 -0.445 0.072 RESID 76 (S): ----- 0.312 ----- -1.789 0.742 -0.720 RESID 77 (V): 1.688 0.296 ----- -0.726 -0.628 0.859 RESID 78 (W): 1.315 0.159 ----- -0.994 -0.159 0.228 RESID 79 (N): 1.635 -0.177 ----- 0.588 0.390 -0.128 RESID 80 (M): -0.538 -0.050 ----- 0.135 0.399 -0.783 RESID 81 (A): 0.889 0.020 ----- -0.003 -0.405 0.309 RESID 82 (F): -2.491 -0.104 ----- 2.233 -0.980 -0.314 RESID 83 (D): -0.708 0.316 ----- 0.217 -0.168 -0.441 RESID 84 (F): -0.767 0.073 ----- -0.221 -0.210 0.515 RESID 85 (I): 2.615 -0.266 ----- -0.236 0.408 0.019 RESID 86 (L): 1.920 -0.171 ----- -0.487 -0.050 0.539 RESID 87 (D): -0.752 0.064 ----- 0.348 0.068 0.587 RESID 88 (N): -2.222 -0.206 ----- 1.033 0.847 -0.525 RESID 89 (V): 2.979 -0.511 ----- 1.032 0.791 0.580 RESID 90 (Q): -0.532 0.309 ----- 0.391 -0.145 0.584 RESID 91 (V): -1.627 0.013 ----- 0.519 0.163 -0.298 RESID 92 (V): 0.507 0.054 ----- -0.145 -0.614 -0.282 RESID 93 (L): 6.697 -0.246 ----- 0.901 0.289 1.399 RESID 94 (Q): 0.085 -0.294 ----- 0.409 -0.204 0.626 RESID 95 (Q): 0.479 -0.089 ----- -0.177 -0.199 0.392 RESID 96 (T): 0.756 -0.133 ----- 0.807 0.379 0.302 RESID 97 (Y): -0.240 0.148 ----- -1.356 0.437 0.018 RESID 98 (G): 5.447 ----- ----- 0.769 ----- -0.054 RESID 99 (S): -0.850 -0.149 ----- 0.326 -0.938 -0.279 RESID 100 (T): -1.412 -0.115 ----- 0.102 -0.846 -0.267 RESID 101 (L): 3.233 -0.221 ----- 0.826 -0.561 0.497 RESID 102 (K): 3.540 0.077 ----- -0.673 -1.048 0.238 RESID 103 (V): -2.817 -0.173 ----- 0.294 1.772 -0.179 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 86 Average Difference: -0.621 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 97 Average Difference: 0.063 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 95 Average Difference: -0.112 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.781 ppm Count: 93 Average Difference: 0.058 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 89 Average Difference: -0.190 +/- 0.465 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.840 -2.495 RESID 9 (A): HA 4.549 4.549 4.459 0.090 RESID 9 (A): CA 50.151 50.151 51.701 -1.550 RESID 9 (A): CB 18.185 18.185 19.299 -1.114 RESID 9 (A): H 7.992 7.992 8.354 -0.362 RESID 10 (P): HA 4.299 4.299 4.277 0.022 RESID 10 (P): CA 62.937 62.937 63.118 -0.181 RESID 10 (P): CB 31.902 31.902 32.083 -0.181 RESID 11 (N): N 117.877 117.877 114.816 3.061 RESID 11 (N): HA 4.646 4.646 4.421 0.225 RESID 11 (N): CA 53.077 53.077 53.321 -0.244 RESID 11 (N): CB 38.590 38.590 37.355 1.235 RESID 11 (N): H 8.467 8.467 8.455 0.012 RESID 12 (L): N 122.874 122.874 113.324 9.550 RESID 12 (L): HA 4.290 4.290 4.266 0.024 RESID 12 (L): CA 55.170 55.170 56.907 -1.736 RESID 12 (L): CB 42.131 42.131 42.053 0.078 RESID 12 (L): H 8.196 8.196 7.776 0.420 RESID 13 (A): N 123.854 123.854 118.681 5.173 RESID 13 (A): HA 4.243 4.243 4.321 -0.078 RESID 13 (A): CA 52.672 52.672 51.227 1.445 RESID 13 (A): CB 18.923 18.923 19.667 -0.744 RESID 13 (A): H 8.214 8.214 7.370 0.844 RESID 14 (G): N 107.993 107.993 105.407 2.586 RESID 14 (G): CA 44.989 44.989 45.641 -0.652 RESID 14 (G): H 8.246 8.246 8.544 -0.298 RESID 15 (A): N 123.594 123.594 119.798 3.796 RESID 15 (A): HA 4.330 4.330 4.027 0.303 RESID 15 (A): CA 52.147 52.147 51.987 0.160 RESID 15 (A): CB 18.941 18.941 17.188 1.753 RESID 15 (A): H 8.017 8.017 7.875 0.142 RESID 16 (V): N 119.010 119.010 114.721 4.289 RESID 16 (V): HA 4.036 4.036 3.911 0.125 RESID 16 (V): CA 62.127 62.127 63.776 -1.649 RESID 16 (V): CB 32.727 32.727 31.918 0.809 RESID 16 (V): H 8.060 8.060 8.088 -0.028 RESID 17 (E): N 124.211 124.211 119.339 4.872 RESID 17 (E): HA 4.429 4.429 4.406 0.023 RESID 17 (E): CA 57.429 57.429 55.111 2.318 RESID 17 (E): CB 29.421 29.421 30.205 -0.784 RESID 17 (E): H 8.436 8.436 7.880 0.556 RESID 18 (F): HA 4.291 4.291 4.261 0.030 RESID 18 (F): CA 60.955 60.955 59.505 1.450 RESID 18 (F): CB 38.464 38.464 39.182 -0.718 RESID 19 (S): N 112.147 112.147 113.681 -1.534 RESID 19 (S): HA 3.659 3.659 3.777 -0.118 RESID 19 (S): CA 61.576 61.576 61.846 -0.270 RESID 19 (S): CB 61.649 61.649 62.131 -0.482 RESID 19 (S): H 8.871 8.871 8.407 0.464 RESID 20 (D): N 120.916 120.916 120.912 0.004 RESID 20 (D): HA 4.492 4.492 4.472 0.020 RESID 20 (D): CA 56.696 56.696 56.451 0.245 RESID 20 (D): CB 40.543 40.543 40.969 -0.426 RESID 20 (D): H 7.019 7.019 7.477 -0.458 RESID 21 (V): HA 3.224 3.224 3.503 -0.279 RESID 21 (V): CA 66.801 66.801 66.477 0.324 RESID 21 (V): CB 31.741 31.741 31.781 -0.040 RESID 22 (K): HA 3.435 3.435 3.826 -0.391 RESID 22 (K): CA 60.282 60.282 59.833 0.449 RESID 22 (K): CB 31.283 31.283 31.479 -0.196 RESID 23 (T): N 116.224 116.224 117.311 -1.087 RESID 23 (T): HA 3.796 3.796 4.096 -0.300 RESID 23 (T): CA 66.591 66.591 66.816 -0.225 RESID 23 (T): CB 68.361 68.361 68.802 -0.441 RESID 23 (T): H 7.391 7.391 7.460 -0.069 RESID 24 (L): HA 4.022 4.022 3.973 0.049 RESID 24 (L): CA 57.911 57.911 58.175 -0.264 RESID 24 (L): CB 42.110 42.110 41.909 0.201 RESID 24 (L): H 7.699 7.699 7.831 -0.132 RESID 25 (L): N 118.389 118.389 118.920 -0.531 RESID 25 (L): HA 4.135 4.135 4.170 -0.035 RESID 25 (L): CA 57.864 57.864 57.966 -0.102 RESID 25 (L): CB 42.653 42.653 42.017 0.636 RESID 25 (L): H 8.331 8.331 8.152 0.179 RESID 26 (K): N 118.433 118.433 119.554 -1.121 RESID 26 (K): HA 3.833 3.833 3.873 -0.040 RESID 26 (K): CA 60.095 60.095 59.363 0.732 RESID 26 (K): CB 31.623 31.623 32.001 -0.378 RESID 26 (K): H 8.464 8.464 8.075 0.389 RESID 27 (E): N 120.838 120.838 119.872 0.966 RESID 27 (E): HA 3.945 3.945 4.226 -0.281 RESID 27 (E): CA 59.509 59.509 59.405 0.104 RESID 27 (E): CB 29.199 29.199 29.631 -0.432 RESID 27 (E): H 8.246 8.246 8.639 -0.393 RESID 28 (W): N 122.200 122.200 121.359 0.841 RESID 28 (W): HA 4.597 4.597 4.615 -0.018 RESID 28 (W): CA 59.443 59.443 60.625 -1.182 RESID 28 (W): CB 29.083 29.083 29.520 -0.437 RESID 28 (W): H 8.143 8.143 7.948 0.195 RESID 29 (I): N 114.954 114.954 117.032 -2.078 RESID 29 (I): HA 2.742 2.742 3.374 -0.632 RESID 29 (I): CA 62.759 62.759 62.791 -0.032 RESID 29 (I): CB 37.992 37.992 38.262 -0.270 RESID 29 (I): H 7.999 7.999 7.629 0.370 RESID 30 (T): N 106.869 106.869 113.087 -6.218 RESID 30 (T): HA 4.117 4.117 4.143 -0.026 RESID 30 (T): CA 63.447 63.447 64.660 -1.213 RESID 30 (T): CB 70.045 70.045 69.498 0.547 RESID 30 (T): H 7.622 7.622 7.849 -0.227 RESID 31 (T): N 111.890 111.890 115.284 -3.394 RESID 31 (T): HA 4.503 4.503 4.106 0.397 RESID 31 (T): CA 63.231 63.231 64.802 -1.571 RESID 31 (T): CB 70.556 70.556 69.191 1.365 RESID 31 (T): H 7.588 7.588 7.859 -0.271 RESID 32 (I): N 123.663 123.663 121.493 2.170 RESID 32 (I): HA 4.499 4.499 4.255 0.244 RESID 32 (I): CA 59.426 59.426 59.924 -0.498 RESID 32 (I): CB 37.378 37.378 37.904 -0.526 RESID 32 (I): H 7.929 7.929 7.526 0.403 RESID 33 (S): N 119.544 119.544 117.671 1.873 RESID 33 (S): HA 4.523 4.523 4.685 -0.162 RESID 33 (S): CA 59.189 59.189 58.886 0.303 RESID 33 (S): CB 63.838 63.838 64.991 -1.153 RESID 33 (S): H 8.418 8.418 8.741 -0.323 RESID 34 (D): HA 4.821 4.821 4.892 -0.071 RESID 34 (D): CA 51.168 51.168 51.993 -0.825 RESID 34 (D): CB 41.139 41.139 41.230 -0.090 RESID 34 (D): H 7.730 7.730 8.126 -0.396 RESID 35 (P): HA 4.167 4.167 4.486 -0.319 RESID 35 (P): CA 62.085 62.085 62.842 -0.757 RESID 35 (P): CB 31.767 31.767 33.006 -1.239 RESID 36 (M): N 121.309 121.309 117.504 3.805 RESID 36 (M): HA 4.565 4.565 4.756 -0.191 RESID 36 (M): CA 53.867 53.867 54.016 -0.149 RESID 36 (M): CB 32.411 32.411 35.120 -2.709 RESID 36 (M): H 9.165 9.165 8.374 0.791 RESID 37 (E): N 125.284 125.284 119.305 5.979 RESID 37 (E): HA 3.744 3.744 3.887 -0.143 RESID 37 (E): CA 60.307 60.307 59.517 0.790 RESID 37 (E): CB 29.448 29.448 28.915 0.533 RESID 37 (E): H 9.034 9.034 8.876 0.158 RESID 38 (E): N 116.000 116.000 117.541 -1.541 RESID 38 (E): HA 4.003 4.003 4.010 -0.007 RESID 38 (E): CA 59.588 59.588 59.054 0.534 RESID 38 (E): CB 29.280 29.280 28.805 0.475 RESID 38 (E): H 9.356 9.356 8.710 0.646 RESID 39 (D): N 118.974 118.974 120.409 -1.435 RESID 39 (D): HA 4.493 4.493 4.403 0.090 RESID 39 (D): CA 57.231 57.231 57.416 -0.185 RESID 39 (D): CB 41.226 41.226 40.573 0.653 RESID 39 (D): H 7.169 7.169 7.949 -0.780 RESID 40 (I): N 120.269 120.269 119.129 1.140 RESID 40 (I): HA 3.845 3.845 4.040 -0.195 RESID 40 (I): CA 65.345 65.345 64.486 0.859 RESID 40 (I): CB 37.500 37.500 38.160 -0.660 RESID 40 (I): H 7.766 7.766 7.479 0.287 RESID 41 (L): N 118.715 118.715 119.926 -1.211 RESID 41 (L): HA 4.131 4.131 4.136 -0.005 RESID 41 (L): CA 57.835 57.835 57.559 0.276 RESID 41 (L): CB 40.819 40.819 40.656 0.163 RESID 41 (L): H 8.726 8.726 7.372 1.354 RESID 42 (Q): N 119.539 119.539 118.584 0.955 RESID 42 (Q): HA 4.177 4.177 4.093 0.084 RESID 42 (Q): CA 59.241 59.241 58.462 0.779 RESID 42 (Q): CB 28.518 28.518 28.385 0.133 RESID 42 (Q): H 7.768 7.768 7.986 -0.218 RESID 43 (V): N 121.194 121.194 115.507 5.687 RESID 43 (V): HA 3.787 3.787 3.727 0.060 RESID 43 (V): CA 66.760 66.760 66.010 0.751 RESID 43 (V): CB 31.423 31.423 31.126 0.297 RESID 43 (V): H 7.712 7.712 7.332 0.380 RESID 44 (V): N 120.876 120.876 120.078 0.798 RESID 44 (V): HA 3.422 3.422 3.823 -0.401 RESID 44 (V): CA 67.910 67.910 65.802 2.108 RESID 44 (V): CB 31.392 31.392 31.423 -0.031 RESID 44 (V): H 8.232 8.232 7.567 0.665 RESID 45 (R): N 120.934 120.934 121.029 -0.095 RESID 45 (R): HA 4.148 4.148 4.076 0.072 RESID 45 (R): CA 58.593 58.593 58.285 0.308 RESID 45 (R): CB 29.608 29.608 29.475 0.133 RESID 45 (R): H 8.489 8.489 7.699 0.790 RESID 46 (Y): N 120.548 120.548 120.523 0.025 RESID 46 (Y): HA 4.547 4.547 4.322 0.225 RESID 46 (Y): CA 60.926 60.926 61.230 -0.304 RESID 46 (Y): CB 38.447 38.447 38.516 -0.069 RESID 46 (Y): H 7.870 7.870 7.754 0.116 RESID 47 (C): N 115.132 115.132 117.606 -2.474 RESID 47 (C): HA 3.738 3.738 3.875 -0.137 RESID 47 (C): CA 64.313 64.313 61.648 2.666 RESID 47 (C): CB 27.744 27.744 26.418 1.326 RESID 47 (C): H 8.109 8.109 7.808 0.301 RESID 48 (T): N 114.153 114.153 115.547 -1.394 RESID 48 (T): HA 3.877 3.877 4.033 -0.156 RESID 48 (T): CA 66.755 66.755 66.668 0.087 RESID 48 (T): CB 67.593 67.593 68.003 -0.410 RESID 48 (T): H 8.776 8.776 8.152 0.624 RESID 49 (D): N 126.528 126.528 120.843 5.685 RESID 49 (D): HA 4.425 4.425 4.539 -0.114 RESID 49 (D): CA 57.688 57.688 55.986 1.702 RESID 49 (D): CB 39.249 39.249 40.807 -1.558 RESID 49 (D): H 8.697 8.697 7.556 1.141 RESID 50 (L): HA 3.924 3.924 4.142 -0.218 RESID 50 (L): CA 58.157 58.157 57.345 0.812 RESID 50 (L): CB 41.408 41.408 42.058 -0.650 RESID 51 (I): N 118.832 118.832 117.018 1.814 RESID 51 (I): HA 3.417 3.417 3.641 -0.224 RESID 51 (I): CA 66.261 66.261 65.385 0.877 RESID 51 (I): CB 37.691 37.691 37.391 0.300 RESID 51 (I): H 7.639 7.639 7.518 0.121 RESID 52 (E): N 123.247 123.247 117.647 5.600 RESID 52 (E): HA 4.001 4.001 4.129 -0.128 RESID 52 (E): CA 59.592 59.592 58.545 1.047 RESID 52 (E): CB 29.068 29.068 29.473 -0.405 RESID 52 (E): H 8.506 8.506 7.918 0.588 RESID 53 (E): N 116.384 116.384 116.148 0.236 RESID 53 (E): HA 4.294 4.294 4.446 -0.152 RESID 53 (E): CA 55.907 55.907 55.776 0.131 RESID 53 (E): CB 29.710 29.710 29.716 -0.006 RESID 53 (E): H 7.716 7.716 7.612 0.104 RESID 54 (K): N 116.934 116.934 114.455 2.479 RESID 54 (K): HA 3.662 3.662 3.974 -0.312 RESID 54 (K): CA 57.278 57.278 58.093 -0.815 RESID 54 (K): CB 29.785 29.785 30.180 -0.395 RESID 54 (K): H 8.089 8.089 7.525 0.564 RESID 55 (D): N 122.549 122.549 118.659 3.890 RESID 55 (D): HA 5.058 5.058 4.847 0.211 RESID 55 (D): CA 51.306 51.306 53.461 -2.155 RESID 55 (D): CB 38.856 38.856 40.174 -1.318 RESID 55 (D): H 8.497 8.497 8.399 0.098 RESID 56 (L): N 119.627 119.627 116.821 2.806 RESID 56 (L): HA 3.901 3.901 4.352 -0.451 RESID 56 (L): CA 56.528 56.528 55.084 1.444 RESID 56 (L): CB 40.034 40.034 40.255 -0.221 RESID 56 (L): H 7.578 7.578 7.937 -0.359 RESID 57 (E): N 121.433 121.433 121.448 -0.015 RESID 57 (E): HA 4.041 4.041 3.839 0.202 RESID 57 (E): CA 59.321 59.321 59.578 -0.257 RESID 57 (E): CB 29.229 29.229 28.970 0.259 RESID 57 (E): H 8.614 8.614 8.406 0.208 RESID 58 (K): N 119.832 119.832 117.887 1.945 RESID 58 (K): HA 3.760 3.760 3.954 -0.194 RESID 58 (K): CA 59.273 59.273 58.209 1.064 RESID 58 (K): CB 32.370 32.370 32.068 0.302 RESID 58 (K): H 7.527 7.527 7.702 -0.175 RESID 59 (L): N 117.844 117.844 121.884 -4.040 RESID 59 (L): HA 3.912 3.912 3.935 -0.023 RESID 59 (L): CA 57.865 57.865 57.856 0.009 RESID 59 (L): CB 41.382 41.382 41.450 -0.068 RESID 59 (L): H 7.570 7.570 7.609 -0.039 RESID 60 (D): N 117.630 117.630 117.746 -0.116 RESID 60 (D): HA 4.273 4.273 4.266 0.007 RESID 60 (D): CA 57.695 57.695 57.807 -0.112 RESID 60 (D): CB 42.074 42.074 40.639 1.435 RESID 60 (D): H 7.849 7.849 8.051 -0.202 RESID 61 (L): N 116.500 116.500 118.179 -1.679 RESID 61 (L): HA 3.924 3.924 4.058 -0.134 RESID 61 (L): CA 57.886 57.886 56.807 1.079 RESID 61 (L): CB 41.825 41.825 41.546 0.279 RESID 61 (L): H 7.484 7.484 7.316 0.168 RESID 62 (V): N 120.681 120.681 118.687 1.994 RESID 62 (V): HA 3.963 3.963 3.887 0.076 RESID 62 (V): CA 66.843 66.843 65.878 0.965 RESID 62 (V): CB 31.954 31.954 30.979 0.975 RESID 62 (V): H 8.682 8.682 7.083 1.599 RESID 63 (I): N 122.448 122.448 118.541 3.907 RESID 63 (I): HA 3.995 3.995 3.812 0.183 RESID 63 (I): CA 63.777 63.777 63.789 -0.012 RESID 63 (I): CB 35.707 35.707 36.426 -0.719 RESID 63 (I): H 8.824 8.824 7.866 0.958 RESID 64 (K): N 118.898 118.898 119.242 -0.344 RESID 64 (K): HA 3.889 3.889 4.130 -0.241 RESID 64 (K): CA 60.416 60.416 59.361 1.055 RESID 64 (K): CB 32.563 32.563 32.235 0.328 RESID 64 (K): H 8.368 8.368 7.668 0.700 RESID 65 (Y): N 121.217 121.217 121.356 -0.139 RESID 65 (Y): HA 4.330 4.330 4.385 -0.055 RESID 65 (Y): CA 61.779 61.779 60.868 0.911 RESID 65 (Y): CB 38.898 38.898 38.834 0.064 RESID 65 (Y): H 8.200 8.200 7.481 0.719 RESID 66 (M): N 116.741 116.741 118.202 -1.461 RESID 66 (M): HA 3.682 3.682 4.099 -0.417 RESID 66 (M): CA 60.444 60.444 58.914 1.530 RESID 66 (M): CB 33.627 33.627 33.078 0.549 RESID 66 (M): H 8.681 8.681 8.703 -0.022 RESID 67 (K): N 119.826 119.826 117.975 1.851 RESID 67 (K): HA 2.637 2.637 3.199 -0.562 RESID 67 (K): CA 59.949 59.949 58.619 1.330 RESID 67 (K): CB 32.596 32.596 31.770 0.826 RESID 67 (K): H 8.563 8.563 7.870 0.693 RESID 68 (R): N 116.343 116.343 118.543 -2.200 RESID 68 (R): HA 3.859 3.859 4.161 -0.302 RESID 68 (R): CA 58.254 58.254 58.083 0.171 RESID 68 (R): CB 29.605 29.605 29.913 -0.308 RESID 68 (R): H 7.117 7.117 7.515 -0.398 RESID 69 (L): N 116.573 116.573 121.036 -4.463 RESID 69 (L): HA 3.847 3.847 4.137 -0.290 RESID 69 (L): CA 56.861 56.861 56.705 0.156 RESID 69 (L): CB 42.950 42.950 42.032 0.918 RESID 69 (L): H 7.360 7.360 7.671 -0.311 RESID 70 (M): N 115.874 115.874 116.656 -0.782 RESID 70 (M): HA 3.823 3.823 3.809 0.014 RESID 70 (M): CA 59.195 59.195 58.480 0.715 RESID 70 (M): CB 32.315 32.315 32.189 0.126 RESID 70 (M): H 8.769 8.769 7.652 1.117 RESID 71 (Q): N 114.286 114.286 117.685 -3.399 RESID 71 (Q): HA 4.416 4.416 3.937 0.479 RESID 71 (Q): CA 56.527 56.527 58.476 -1.949 RESID 71 (Q): CB 27.446 27.446 28.595 -1.149 RESID 71 (Q): H 7.522 7.522 7.573 -0.051 RESID 72 (Q): N 117.645 117.645 115.790 1.855 RESID 72 (Q): HA 4.198 4.198 4.050 0.148 RESID 72 (Q): CA 56.549 56.549 56.684 -0.135 RESID 72 (Q): CB 28.824 28.824 28.516 0.308 RESID 72 (Q): H 7.279 7.279 7.579 -0.300 RESID 73 (S): N 113.600 113.600 115.991 -2.391 RESID 73 (S): HA 4.504 4.504 4.449 0.055 RESID 73 (S): CA 57.600 57.600 58.122 -0.522 RESID 73 (S): CB 63.542 63.542 64.745 -1.203 RESID 73 (S): H 7.588 7.588 7.437 0.151 RESID 74 (V): N 121.652 121.652 118.757 2.895 RESID 74 (V): HA 4.136 4.136 4.166 -0.030 RESID 74 (V): CA 62.985 62.985 62.996 -0.011 RESID 74 (V): CB 31.797 31.797 32.058 -0.261 RESID 74 (V): H 8.300 8.300 8.226 0.074 RESID 75 (E): N 120.481 120.481 121.827 -1.346 RESID 75 (E): HA 4.415 4.415 4.341 0.074 RESID 75 (E): CA 56.061 56.061 56.712 -0.652 RESID 75 (E): CB 29.153 29.153 29.452 -0.299 RESID 75 (E): H 8.486 8.486 8.432 0.054 RESID 76 (S): HA 4.498 4.498 4.163 0.335 RESID 76 (S): CA 59.426 59.426 61.122 -1.696 RESID 76 (S): CB 64.071 64.071 63.367 0.704 RESID 76 (S): H 8.142 8.142 8.742 -0.600 RESID 77 (V): N 122.712 122.712 121.587 1.125 RESID 77 (V): HA 4.036 4.036 3.751 0.285 RESID 77 (V): CA 64.600 64.600 65.523 -0.923 RESID 77 (V): CB 30.843 30.843 31.659 -0.816 RESID 77 (V): H 8.750 8.750 8.032 0.718 RESID 78 (W): N 121.247 121.247 119.329 1.918 RESID 78 (W): HA 4.507 4.507 4.346 0.161 RESID 78 (W): CA 59.753 59.753 60.866 -1.113 RESID 78 (W): CB 29.332 29.332 29.415 -0.083 RESID 78 (W): H 7.837 7.837 7.657 0.180 RESID 79 (N): N 119.032 119.032 117.403 1.629 RESID 79 (N): HA 4.382 4.382 4.482 -0.100 RESID 79 (N): CA 57.406 57.406 56.936 0.470 RESID 79 (N): CB 38.813 38.813 38.350 0.463 RESID 79 (N): H 7.856 7.856 7.923 -0.067 RESID 80 (M): N 117.280 117.280 117.841 -0.561 RESID 80 (M): HA 4.383 4.383 4.416 -0.033 RESID 80 (M): CA 58.111 58.111 57.778 0.333 RESID 80 (M): CB 32.350 32.350 31.851 0.499 RESID 80 (M): H 7.765 7.765 8.475 -0.710 RESID 81 (A): N 123.582 123.582 123.109 0.473 RESID 81 (A): HA 4.220 4.220 4.171 0.049 RESID 81 (A): CA 54.997 54.997 55.097 -0.100 RESID 81 (A): CB 17.615 17.615 17.934 -0.320 RESID 81 (A): H 8.019 8.019 7.702 0.317 RESID 82 (F): N 117.853 117.853 120.428 -2.575 RESID 82 (F): HA 4.201 4.201 4.304 -0.103 RESID 82 (F): CA 62.679 62.679 60.358 2.321 RESID 82 (F): CB 38.078 38.078 38.972 -0.894 RESID 82 (F): H 8.455 8.455 8.606 -0.151 RESID 83 (D): N 118.244 118.244 119.422 -1.178 RESID 83 (D): HA 4.250 4.250 3.931 0.319 RESID 83 (D): CA 57.602 57.602 57.590 0.012 RESID 83 (D): CB 40.117 40.117 40.741 -0.624 RESID 83 (D): H 7.615 7.615 7.904 -0.289 RESID 84 (F): N 120.090 120.090 120.019 0.071 RESID 84 (F): HA 4.319 4.319 4.277 0.042 RESID 84 (F): CA 61.110 61.110 61.324 -0.214 RESID 84 (F): CB 39.225 39.225 39.670 -0.445 RESID 84 (F): H 7.849 7.849 7.461 0.388 RESID 85 (I): N 122.915 122.915 119.953 2.962 RESID 85 (I): HA 3.372 3.372 3.683 -0.311 RESID 85 (I): CA 65.864 65.864 66.076 -0.212 RESID 85 (I): CB 38.422 38.422 38.076 0.346 RESID 85 (I): H 8.687 8.687 8.630 0.057 RESID 86 (L): N 119.481 119.481 116.727 2.754 RESID 86 (L): HA 3.715 3.715 3.933 -0.218 RESID 86 (L): CA 57.875 57.875 58.665 -0.790 RESID 86 (L): CB 40.602 40.602 40.607 -0.005 RESID 86 (L): H 8.682 8.682 8.252 0.430 RESID 87 (D): N 118.290 118.290 119.245 -0.955 RESID 87 (D): HA 4.255 4.255 4.106 0.149 RESID 87 (D): CA 57.604 57.604 57.121 0.483 RESID 87 (D): CB 40.580 40.580 40.361 0.219 RESID 87 (D): H 8.301 8.301 7.700 0.601 RESID 88 (N): N 115.606 115.606 118.314 -2.708 RESID 88 (N): HA 4.139 4.139 4.410 -0.271 RESID 88 (N): CA 57.067 57.067 56.126 0.942 RESID 88 (N): CB 39.734 39.734 39.038 0.697 RESID 88 (N): H 7.421 7.421 7.482 -0.061 RESID 89 (V): N 120.092 120.092 117.992 2.100 RESID 89 (V): HA 3.421 3.421 3.709 -0.288 RESID 89 (V): CA 66.777 66.777 65.809 0.968 RESID 89 (V): CB 31.592 31.592 31.521 0.071 RESID 89 (V): H 8.367 8.367 7.516 0.851 RESID 90 (Q): N 118.315 118.315 117.518 0.797 RESID 90 (Q): HA 4.427 4.427 4.119 0.308 RESID 90 (Q): CA 58.918 58.918 57.602 1.316 RESID 90 (Q): CB 28.471 28.471 28.518 -0.047 RESID 90 (Q): H 8.780 8.780 8.469 0.311 RESID 91 (V): N 118.757 118.757 120.821 -2.064 RESID 91 (V): HA 3.720 3.720 3.721 -0.001 RESID 91 (V): CA 66.303 66.303 65.797 0.506 RESID 91 (V): CB 31.641 31.641 31.888 -0.247 RESID 91 (V): H 7.640 7.640 7.184 0.456 RESID 92 (V): N 120.289 120.289 119.975 0.314 RESID 92 (V): HA 3.728 3.728 3.630 0.098 RESID 92 (V): CA 66.270 66.270 66.338 -0.068 RESID 92 (V): CB 31.354 31.354 32.045 -0.691 RESID 92 (V): H 7.382 7.382 8.243 -0.861 RESID 93 (L): N 123.817 123.817 116.080 7.737 RESID 93 (L): HA 4.038 4.038 4.247 -0.209 RESID 93 (L): CA 58.777 58.777 57.791 0.986 RESID 93 (L): CB 41.790 41.790 41.218 0.573 RESID 93 (L): H 8.813 8.813 7.416 1.397 RESID 94 (Q): N 119.660 119.660 119.579 0.081 RESID 94 (Q): HA 3.990 3.990 4.266 -0.276 RESID 94 (Q): CA 58.977 58.977 58.579 0.398 RESID 94 (Q): CB 28.270 28.270 28.430 -0.161 RESID 94 (Q): H 8.469 8.469 7.770 0.699 RESID 95 (Q): N 117.593 117.593 116.910 0.683 RESID 95 (Q): HA 4.068 4.068 4.157 -0.089 RESID 95 (Q): CA 57.991 57.991 58.169 -0.178 RESID 95 (Q): CB 28.548 28.548 28.734 -0.186 RESID 95 (Q): H 8.088 8.088 7.624 0.464 RESID 96 (T): N 113.065 113.065 113.960 -0.895 RESID 96 (T): HA 4.003 4.003 4.160 -0.157 RESID 96 (T): CA 64.857 64.857 64.471 0.386 RESID 96 (T): CB 69.618 69.618 69.267 0.351 RESID 96 (T): H 7.970 7.970 7.788 0.182 RESID 97 (Y): N 118.178 118.178 118.514 -0.336 RESID 97 (Y): HA 4.717 4.717 4.447 0.270 RESID 97 (Y): CA 58.312 58.312 59.414 -1.102 RESID 97 (Y): CB 40.223 40.223 40.398 -0.175 RESID 97 (Y): H 8.438 8.438 8.162 0.276 RESID 98 (G): N 109.735 109.735 104.400 5.335 RESID 98 (G): CA 45.908 45.908 45.037 0.871 RESID 98 (G): H 8.014 8.014 8.124 -0.110 RESID 99 (S): N 114.137 114.137 114.211 -0.074 RESID 99 (S): HA 4.642 4.642 4.789 -0.147 RESID 99 (S): CA 57.226 57.226 56.812 0.414 RESID 99 (S): CB 64.294 64.294 64.077 0.217 RESID 99 (S): H 7.666 7.666 7.940 -0.274 RESID 100 (T): N 110.514 110.514 112.186 -1.672 RESID 100 (T): HA 4.424 4.424 4.537 -0.113 RESID 100 (T): CA 60.964 60.964 60.451 0.513 RESID 100 (T): CB 70.303 70.303 71.114 -0.811 RESID 100 (T): H 7.899 7.899 8.021 -0.122 RESID 101 (L): N 124.047 124.047 121.081 2.966 RESID 101 (L): HA 4.313 4.313 4.545 -0.232 RESID 101 (L): CA 54.930 54.930 53.876 1.054 RESID 101 (L): CB 42.501 42.501 43.528 -1.026 RESID 101 (L): H 8.847 8.847 8.193 0.654 RESID 102 (K): N 124.883 124.883 121.730 3.153 RESID 102 (K): HA 4.415 4.415 4.399 0.016 RESID 102 (K): CA 55.588 55.588 55.952 -0.364 RESID 102 (K): CB 32.596 32.596 32.700 -0.104 RESID 102 (K): H 8.578 8.578 8.420 0.158 RESID 103 (V): N 122.753 122.753 128.057 -5.304 RESID 103 (V): HA 4.237 4.237 4.422 -0.185 RESID 103 (V): CA 61.956 61.956 61.377 0.579 RESID 103 (V): CB 32.747 32.747 32.052 0.695 RESID 103 (V): H 8.348 8.348 8.562 -0.214 N HA C CA CB H RESID 10 (P): ----- 0.022 ----- -0.181 -0.181 ----- RESID 11 (N): 3.061 0.225 ----- -0.244 1.235 0.012 RESID 12 (L): 9.550 0.024 ----- -1.736 0.078 0.420 RESID 13 (A): 5.173 -0.078 ----- 1.445 -0.744 0.844 RESID 14 (G): 2.586 ----- ----- -0.652 ----- -0.298 RESID 15 (A): 3.796 0.303 ----- 0.160 1.753 0.142 RESID 16 (V): 4.289 0.125 ----- -1.649 0.809 -0.028 RESID 17 (E): 4.872 0.023 ----- 2.318 -0.784 0.556 RESID 18 (F): ----- 0.030 ----- 1.450 -0.718 ----- RESID 19 (S): -1.534 -0.118 ----- -0.270 -0.482 0.464 RESID 20 (D): 0.004 0.020 ----- 0.245 -0.426 -0.458 RESID 21 (V): ----- -0.279 ----- 0.324 -0.040 ----- RESID 22 (K): ----- -0.391 ----- 0.449 -0.196 ----- RESID 23 (T): -1.087 -0.300 ----- -0.225 -0.441 -0.069 RESID 24 (L): ----- 0.049 ----- -0.264 0.201 -0.132 RESID 25 (L): -0.531 -0.035 ----- -0.102 0.636 0.179 RESID 26 (K): -1.121 -0.040 ----- 0.732 -0.378 0.389 RESID 27 (E): 0.966 -0.281 ----- 0.104 -0.432 -0.393 RESID 28 (W): 0.841 -0.018 ----- -1.182 -0.437 0.195 RESID 29 (I): -2.078 -0.632 ----- -0.032 -0.270 0.370 RESID 30 (T): -6.218 -0.026 ----- -1.213 0.547 -0.227 RESID 31 (T): -3.394 0.397 ----- -1.571 1.365 -0.271 RESID 32 (I): 2.170 0.244 ----- -0.498 -0.526 0.403 RESID 33 (S): 1.873 -0.162 ----- 0.303 -1.153 -0.323 RESID 34 (D): ----- -0.071 ----- -0.825 -0.090 -0.396 RESID 35 (P): ----- -0.319 ----- -0.757 -1.239 ----- RESID 36 (M): 3.805 -0.191 ----- -0.149 -2.709 0.791 RESID 37 (E): 5.979 -0.143 ----- 0.790 0.533 0.158 RESID 38 (E): -1.541 -0.007 ----- 0.534 0.475 0.646 RESID 39 (D): -1.435 0.090 ----- -0.185 0.653 -0.780 RESID 40 (I): 1.140 -0.195 ----- 0.859 -0.660 0.287 RESID 41 (L): -1.211 -0.005 ----- 0.276 0.163 1.354 RESID 42 (Q): 0.955 0.084 ----- 0.779 0.133 -0.218 RESID 43 (V): 5.687 0.060 ----- 0.751 0.297 0.380 RESID 44 (V): 0.798 -0.401 ----- 2.108 -0.031 0.665 RESID 45 (R): -0.095 0.072 ----- 0.308 0.133 0.790 RESID 46 (Y): 0.025 0.225 ----- -0.304 -0.069 0.116 RESID 47 (C): -2.474 -0.137 ----- 2.666 1.326 0.301 RESID 48 (T): -1.394 -0.156 ----- 0.087 -0.410 0.624 RESID 49 (D): 5.685 -0.114 ----- 1.702 -1.558 1.141 RESID 50 (L): ----- -0.218 ----- 0.812 -0.650 ----- RESID 51 (I): 1.814 -0.224 ----- 0.877 0.300 0.121 RESID 52 (E): 5.600 -0.128 ----- 1.047 -0.405 0.588 RESID 53 (E): 0.236 -0.152 ----- 0.131 -0.006 0.104 RESID 54 (K): 2.479 -0.312 ----- -0.815 -0.395 0.564 RESID 55 (D): 3.890 0.211 ----- -2.155 -1.318 0.098 RESID 56 (L): 2.806 -0.451 ----- 1.444 -0.221 -0.359 RESID 57 (E): -0.015 0.202 ----- -0.257 0.259 0.208 RESID 58 (K): 1.945 -0.194 ----- 1.064 0.302 -0.175 RESID 59 (L): -4.040 -0.023 ----- 0.009 -0.068 -0.039 RESID 60 (D): -0.116 0.007 ----- -0.112 1.435 -0.202 RESID 61 (L): -1.679 -0.134 ----- 1.079 0.279 0.168 RESID 62 (V): 1.994 0.076 ----- 0.965 0.975 1.599 RESID 63 (I): 3.907 0.183 ----- -0.012 -0.719 0.958 RESID 64 (K): -0.344 -0.241 ----- 1.055 0.328 0.700 RESID 65 (Y): -0.139 -0.055 ----- 0.911 0.064 0.719 RESID 66 (M): -1.461 -0.417 ----- 1.530 0.549 -0.022 RESID 67 (K): 1.851 -0.562 ----- 1.330 0.826 0.693 RESID 68 (R): -2.200 -0.302 ----- 0.171 -0.308 -0.398 RESID 69 (L): -4.463 -0.290 ----- 0.156 0.918 -0.311 RESID 70 (M): -0.782 0.014 ----- 0.715 0.126 1.117 RESID 71 (Q): -3.399 0.479 ----- -1.949 -1.149 -0.051 RESID 72 (Q): 1.855 0.148 ----- -0.135 0.308 -0.300 RESID 73 (S): -2.391 0.055 ----- -0.522 -1.203 0.151 RESID 74 (V): 2.895 -0.030 ----- -0.011 -0.261 0.074 RESID 75 (E): -1.346 0.074 ----- -0.652 -0.299 0.054 RESID 76 (S): ----- 0.335 ----- -1.696 0.704 -0.600 RESID 77 (V): 1.125 0.285 ----- -0.923 -0.816 0.718 RESID 78 (W): 1.918 0.161 ----- -1.113 -0.083 0.180 RESID 79 (N): 1.629 -0.100 ----- 0.470 0.463 -0.067 RESID 80 (M): -0.561 -0.033 ----- 0.333 0.499 -0.710 RESID 81 (A): 0.473 0.049 ----- -0.100 -0.320 0.317 RESID 82 (F): -2.575 -0.103 ----- 2.321 -0.894 -0.151 RESID 83 (D): -1.178 0.319 ----- 0.012 -0.624 -0.289 RESID 84 (F): 0.071 0.042 ----- -0.214 -0.445 0.388 RESID 85 (I): 2.962 -0.311 ----- -0.212 0.346 0.057 RESID 86 (L): 2.754 -0.218 ----- -0.790 -0.005 0.430 RESID 87 (D): -0.955 0.149 ----- 0.483 0.219 0.601 RESID 88 (N): -2.708 -0.271 ----- 0.942 0.697 -0.061 RESID 89 (V): 2.100 -0.288 ----- 0.968 0.071 0.851 RESID 90 (Q): 0.797 0.308 ----- 1.316 -0.047 0.311 RESID 91 (V): -2.064 -0.001 ----- 0.506 -0.247 0.456 RESID 92 (V): 0.314 0.098 ----- -0.068 -0.691 -0.861 RESID 93 (L): 7.737 -0.209 ----- 0.986 0.573 1.397 RESID 94 (Q): 0.081 -0.276 ----- 0.398 -0.161 0.699 RESID 95 (Q): 0.683 -0.089 ----- -0.178 -0.186 0.464 RESID 96 (T): -0.895 -0.157 ----- 0.386 0.351 0.182 RESID 97 (Y): -0.336 0.270 ----- -1.102 -0.175 0.276 RESID 98 (G): 5.335 ----- ----- 0.871 ----- -0.110 RESID 99 (S): -0.074 -0.147 ----- 0.414 0.217 -0.274 RESID 100 (T): -1.672 -0.113 ----- 0.513 -0.811 -0.122 RESID 101 (L): 2.966 -0.232 ----- 1.054 -1.026 0.654 RESID 102 (K): 3.153 0.016 ----- -0.364 -0.104 0.158 RESID 103 (V): -5.304 -0.185 ----- 0.579 0.695 -0.214 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 86 Average Difference: -0.713 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 97 Average Difference: 0.044 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.968 ppm Count: 95 Average Difference: -0.182 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 93 Average Difference: 0.074 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 89 Average Difference: -0.202 +/- 0.488 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 124.146 -0.801 RESID 9 (A): HA 4.549 4.549 4.431 0.118 RESID 9 (A): CA 50.151 50.151 51.446 -1.295 RESID 9 (A): CB 18.185 18.185 18.665 -0.480 RESID 9 (A): H 7.992 7.992 8.043 -0.051 RESID 10 (P): HA 4.299 4.299 4.390 -0.091 RESID 10 (P): CA 62.937 62.937 61.918 1.019 RESID 10 (P): CB 31.902 31.902 32.532 -0.630 RESID 11 (N): N 117.877 117.877 117.415 0.462 RESID 11 (N): HA 4.646 4.646 4.621 0.025 RESID 11 (N): CA 53.077 53.077 53.430 -0.353 RESID 11 (N): CB 38.590 38.590 37.906 0.685 RESID 11 (N): H 8.467 8.467 8.390 0.077 RESID 12 (L): N 122.874 122.874 126.694 -3.820 RESID 12 (L): HA 4.290 4.290 4.624 -0.334 RESID 12 (L): CA 55.170 55.170 54.126 1.044 RESID 12 (L): CB 42.131 42.131 43.766 -1.635 RESID 12 (L): H 8.196 8.196 7.984 0.212 RESID 13 (A): N 123.854 123.854 125.415 -1.561 RESID 13 (A): HA 4.243 4.243 4.373 -0.130 RESID 13 (A): CA 52.672 52.672 52.058 0.614 RESID 13 (A): CB 18.923 18.923 19.283 -0.360 RESID 13 (A): H 8.214 8.214 8.362 -0.148 RESID 14 (G): N 107.993 107.993 104.407 3.586 RESID 14 (G): CA 44.989 44.989 44.613 0.376 RESID 14 (G): H 8.246 8.246 8.418 -0.172 RESID 15 (A): N 123.594 123.594 121.511 2.083 RESID 15 (A): HA 4.330 4.330 3.958 0.372 RESID 15 (A): CA 52.147 52.147 52.400 -0.253 RESID 15 (A): CB 18.941 18.941 17.218 1.723 RESID 15 (A): H 8.017 8.017 8.069 -0.052 RESID 16 (V): N 119.010 119.010 112.244 6.766 RESID 16 (V): HA 4.036 4.036 3.794 0.242 RESID 16 (V): CA 62.127 62.127 63.818 -1.691 RESID 16 (V): CB 32.727 32.727 31.822 0.905 RESID 16 (V): H 8.060 8.060 8.083 -0.023 RESID 17 (E): N 124.211 124.211 119.684 4.527 RESID 17 (E): HA 4.429 4.429 4.371 0.058 RESID 17 (E): CA 57.429 57.429 55.079 2.350 RESID 17 (E): CB 29.421 29.421 30.134 -0.713 RESID 17 (E): H 8.436 8.436 7.663 0.773 RESID 18 (F): HA 4.291 4.291 4.190 0.101 RESID 18 (F): CA 60.955 60.955 60.719 0.236 RESID 18 (F): CB 38.464 38.464 39.407 -0.943 RESID 19 (S): N 112.147 112.147 115.046 -2.899 RESID 19 (S): HA 3.659 3.659 3.740 -0.081 RESID 19 (S): CA 61.576 61.576 61.435 0.140 RESID 19 (S): CB 61.649 61.649 62.534 -0.885 RESID 19 (S): H 8.871 8.871 8.210 0.661 RESID 20 (D): N 120.916 120.916 122.455 -1.539 RESID 20 (D): HA 4.492 4.492 4.362 0.130 RESID 20 (D): CA 56.696 56.696 56.901 -0.206 RESID 20 (D): CB 40.543 40.543 40.535 0.008 RESID 20 (D): H 7.019 7.019 7.502 -0.483 RESID 21 (V): HA 3.224 3.224 3.473 -0.249 RESID 21 (V): CA 66.801 66.801 66.390 0.411 RESID 21 (V): CB 31.741 31.741 31.262 0.479 RESID 22 (K): HA 3.435 3.435 3.863 -0.428 RESID 22 (K): CA 60.282 60.282 60.286 -0.004 RESID 22 (K): CB 31.283 31.283 31.815 -0.532 RESID 23 (T): N 116.224 116.224 117.027 -0.803 RESID 23 (T): HA 3.796 3.796 4.027 -0.231 RESID 23 (T): CA 66.591 66.591 67.463 -0.872 RESID 23 (T): CB 68.361 68.361 68.705 -0.344 RESID 23 (T): H 7.391 7.391 7.883 -0.492 RESID 24 (L): HA 4.022 4.022 4.010 0.012 RESID 24 (L): CA 57.911 57.911 58.189 -0.278 RESID 24 (L): CB 42.110 42.110 41.907 0.203 RESID 24 (L): H 7.699 7.699 8.254 -0.555 RESID 25 (L): N 118.389 118.389 119.325 -0.936 RESID 25 (L): HA 4.135 4.135 4.172 -0.037 RESID 25 (L): CA 57.864 57.864 58.109 -0.245 RESID 25 (L): CB 42.653 42.653 41.963 0.690 RESID 25 (L): H 8.331 8.331 7.689 0.642 RESID 26 (K): N 118.433 118.433 119.719 -1.286 RESID 26 (K): HA 3.833 3.833 3.783 0.050 RESID 26 (K): CA 60.095 60.095 59.309 0.786 RESID 26 (K): CB 31.623 31.623 32.046 -0.423 RESID 26 (K): H 8.464 8.464 8.535 -0.071 RESID 27 (E): N 120.838 120.838 119.442 1.396 RESID 27 (E): HA 3.945 3.945 4.224 -0.279 RESID 27 (E): CA 59.509 59.509 58.578 0.930 RESID 27 (E): CB 29.199 29.199 29.907 -0.708 RESID 27 (E): H 8.246 8.246 8.425 -0.179 RESID 28 (W): N 122.200 122.200 121.474 0.726 RESID 28 (W): HA 4.597 4.597 4.586 0.011 RESID 28 (W): CA 59.443 59.443 60.623 -1.180 RESID 28 (W): CB 29.083 29.083 29.495 -0.412 RESID 28 (W): H 8.143 8.143 8.146 -0.003 RESID 29 (I): N 114.954 114.954 116.482 -1.528 RESID 29 (I): HA 2.742 2.742 3.057 -0.315 RESID 29 (I): CA 62.759 62.759 62.369 0.390 RESID 29 (I): CB 37.992 37.992 38.146 -0.154 RESID 29 (I): H 7.999 7.999 7.611 0.388 RESID 30 (T): N 106.869 106.869 112.114 -5.245 RESID 30 (T): HA 4.117 4.117 4.173 -0.056 RESID 30 (T): CA 63.447 63.447 64.077 -0.630 RESID 30 (T): CB 70.045 70.045 69.355 0.690 RESID 30 (T): H 7.622 7.622 7.499 0.123 RESID 31 (T): N 111.890 111.890 115.107 -3.217 RESID 31 (T): HA 4.503 4.503 4.116 0.387 RESID 31 (T): CA 63.231 63.231 64.481 -1.250 RESID 31 (T): CB 70.556 70.556 69.032 1.524 RESID 31 (T): H 7.588 7.588 8.093 -0.505 RESID 32 (I): N 123.663 123.663 122.527 1.136 RESID 32 (I): HA 4.499 4.499 4.295 0.204 RESID 32 (I): CA 59.426 59.426 60.123 -0.697 RESID 32 (I): CB 37.378 37.378 37.670 -0.292 RESID 32 (I): H 7.929 7.929 7.573 0.356 RESID 33 (S): N 119.544 119.544 117.247 2.297 RESID 33 (S): HA 4.523 4.523 4.681 -0.158 RESID 33 (S): CA 59.189 59.189 58.554 0.635 RESID 33 (S): CB 63.838 63.838 65.123 -1.285 RESID 33 (S): H 8.418 8.418 8.670 -0.252 RESID 34 (D): HA 4.821 4.821 4.837 -0.016 RESID 34 (D): CA 51.168 51.168 51.668 -0.500 RESID 34 (D): CB 41.139 41.139 41.381 -0.242 RESID 34 (D): H 7.730 7.730 8.219 -0.489 RESID 35 (P): HA 4.167 4.167 4.328 -0.161 RESID 35 (P): CA 62.085 62.085 62.716 -0.631 RESID 35 (P): CB 31.767 31.767 31.703 0.064 RESID 36 (M): N 121.309 121.309 122.893 -1.584 RESID 36 (M): HA 4.565 4.565 4.619 -0.054 RESID 36 (M): CA 53.867 53.867 54.536 -0.669 RESID 36 (M): CB 32.411 32.411 34.983 -2.572 RESID 36 (M): H 9.165 9.165 8.813 0.352 RESID 37 (E): N 125.284 125.284 120.317 4.967 RESID 37 (E): HA 3.744 3.744 3.946 -0.202 RESID 37 (E): CA 60.307 60.307 59.599 0.709 RESID 37 (E): CB 29.448 29.448 28.913 0.535 RESID 37 (E): H 9.034 9.034 8.911 0.123 RESID 38 (E): N 116.000 116.000 118.413 -2.413 RESID 38 (E): HA 4.003 4.003 4.028 -0.025 RESID 38 (E): CA 59.588 59.588 59.229 0.359 RESID 38 (E): CB 29.280 29.280 28.989 0.291 RESID 38 (E): H 9.356 9.356 8.779 0.577 RESID 39 (D): N 118.974 118.974 119.126 -0.152 RESID 39 (D): HA 4.493 4.493 4.472 0.021 RESID 39 (D): CA 57.231 57.231 56.154 1.077 RESID 39 (D): CB 41.226 41.226 40.555 0.671 RESID 39 (D): H 7.169 7.169 7.753 -0.584 RESID 40 (I): N 120.269 120.269 120.243 0.026 RESID 40 (I): HA 3.845 3.845 3.982 -0.137 RESID 40 (I): CA 65.345 65.345 64.990 0.355 RESID 40 (I): CB 37.500 37.500 38.211 -0.711 RESID 40 (I): H 7.766 7.766 7.798 -0.032 RESID 41 (L): N 118.715 118.715 119.533 -0.818 RESID 41 (L): HA 4.131 4.131 4.106 0.025 RESID 41 (L): CA 57.835 57.835 57.491 0.344 RESID 41 (L): CB 40.819 40.819 41.614 -0.794 RESID 41 (L): H 8.726 8.726 8.287 0.439 RESID 42 (Q): N 119.539 119.539 118.678 0.861 RESID 42 (Q): HA 4.177 4.177 4.080 0.097 RESID 42 (Q): CA 59.241 59.241 58.516 0.725 RESID 42 (Q): CB 28.518 28.518 28.222 0.296 RESID 42 (Q): H 7.768 7.768 7.585 0.183 RESID 43 (V): N 121.194 121.194 115.507 5.687 RESID 43 (V): HA 3.787 3.787 3.764 0.023 RESID 43 (V): CA 66.760 66.760 65.737 1.022 RESID 43 (V): CB 31.423 31.423 31.194 0.229 RESID 43 (V): H 7.712 7.712 7.350 0.362 RESID 44 (V): N 120.876 120.876 120.071 0.805 RESID 44 (V): HA 3.422 3.422 3.897 -0.475 RESID 44 (V): CA 67.910 67.910 65.573 2.337 RESID 44 (V): CB 31.392 31.392 30.800 0.592 RESID 44 (V): H 8.232 8.232 7.500 0.732 RESID 45 (R): N 120.934 120.934 121.051 -0.117 RESID 45 (R): HA 4.148 4.148 4.089 0.059 RESID 45 (R): CA 58.593 58.593 58.187 0.406 RESID 45 (R): CB 29.608 29.608 29.269 0.339 RESID 45 (R): H 8.489 8.489 7.834 0.655 RESID 46 (Y): N 120.548 120.548 120.912 -0.364 RESID 46 (Y): HA 4.547 4.547 4.346 0.201 RESID 46 (Y): CA 60.926 60.926 61.048 -0.122 RESID 46 (Y): CB 38.447 38.447 38.354 0.093 RESID 46 (Y): H 7.870 7.870 7.802 0.068 RESID 47 (C): N 115.132 115.132 117.394 -2.262 RESID 47 (C): HA 3.738 3.738 3.833 -0.095 RESID 47 (C): CA 64.313 64.313 63.257 1.056 RESID 47 (C): CB 27.744 27.744 27.795 -0.051 RESID 47 (C): H 8.109 8.109 7.756 0.353 RESID 48 (T): N 114.153 114.153 116.713 -2.560 RESID 48 (T): HA 3.877 3.877 4.052 -0.175 RESID 48 (T): CA 66.755 66.755 67.230 -0.475 RESID 48 (T): CB 67.593 67.593 68.549 -0.956 RESID 48 (T): H 8.776 8.776 7.964 0.812 RESID 49 (D): N 126.528 126.528 121.695 4.833 RESID 49 (D): HA 4.425 4.425 4.460 -0.035 RESID 49 (D): CA 57.688 57.688 56.927 0.761 RESID 49 (D): CB 39.249 39.249 40.498 -1.250 RESID 49 (D): H 8.697 8.697 8.071 0.626 RESID 50 (L): HA 3.924 3.924 3.947 -0.023 RESID 50 (L): CA 58.157 58.157 57.683 0.474 RESID 50 (L): CB 41.408 41.408 41.933 -0.525 RESID 51 (I): N 118.832 118.832 117.922 0.910 RESID 51 (I): HA 3.417 3.417 3.711 -0.294 RESID 51 (I): CA 66.261 66.261 65.125 1.136 RESID 51 (I): CB 37.691 37.691 37.391 0.300 RESID 51 (I): H 7.639 7.639 7.469 0.170 RESID 52 (E): N 123.247 123.247 119.336 3.911 RESID 52 (E): HA 4.001 4.001 4.124 -0.123 RESID 52 (E): CA 59.592 59.592 58.764 0.828 RESID 52 (E): CB 29.068 29.068 29.570 -0.502 RESID 52 (E): H 8.506 8.506 7.895 0.611 RESID 53 (E): N 116.384 116.384 116.144 0.240 RESID 53 (E): HA 4.294 4.294 4.447 -0.153 RESID 53 (E): CA 55.907 55.907 55.839 0.069 RESID 53 (E): CB 29.710 29.710 29.555 0.155 RESID 53 (E): H 7.716 7.716 7.727 -0.011 RESID 54 (K): N 116.934 116.934 114.673 2.261 RESID 54 (K): HA 3.662 3.662 3.945 -0.283 RESID 54 (K): CA 57.278 57.278 57.901 -0.623 RESID 54 (K): CB 29.785 29.785 30.115 -0.330 RESID 54 (K): H 8.089 8.089 7.505 0.584 RESID 55 (D): N 122.549 122.549 119.376 3.173 RESID 55 (D): HA 5.058 5.058 4.785 0.273 RESID 55 (D): CA 51.306 51.306 53.397 -2.091 RESID 55 (D): CB 38.856 38.856 40.411 -1.555 RESID 55 (D): H 8.497 8.497 8.326 0.171 RESID 56 (L): N 119.627 119.627 117.248 2.379 RESID 56 (L): HA 3.901 3.901 4.366 -0.465 RESID 56 (L): CA 56.528 56.528 55.024 1.504 RESID 56 (L): CB 40.034 40.034 40.334 -0.300 RESID 56 (L): H 7.578 7.578 8.005 -0.427 RESID 57 (E): N 121.433 121.433 121.251 0.182 RESID 57 (E): HA 4.041 4.041 3.856 0.185 RESID 57 (E): CA 59.321 59.321 59.738 -0.417 RESID 57 (E): CB 29.229 29.229 29.016 0.213 RESID 57 (E): H 8.614 8.614 8.439 0.175 RESID 58 (K): N 119.832 119.832 117.725 2.107 RESID 58 (K): HA 3.760 3.760 3.947 -0.187 RESID 58 (K): CA 59.273 59.273 58.829 0.444 RESID 58 (K): CB 32.370 32.370 32.249 0.121 RESID 58 (K): H 7.527 7.527 7.633 -0.106 RESID 59 (L): N 117.844 117.844 121.569 -3.725 RESID 59 (L): HA 3.912 3.912 4.051 -0.139 RESID 59 (L): CA 57.865 57.865 57.911 -0.046 RESID 59 (L): CB 41.382 41.382 41.553 -0.171 RESID 59 (L): H 7.570 7.570 7.688 -0.118 RESID 60 (D): N 117.630 117.630 118.383 -0.753 RESID 60 (D): HA 4.273 4.273 4.318 -0.045 RESID 60 (D): CA 57.695 57.695 57.270 0.425 RESID 60 (D): CB 42.074 42.074 40.805 1.269 RESID 60 (D): H 7.849 7.849 8.135 -0.286 RESID 61 (L): N 116.500 116.500 118.493 -1.993 RESID 61 (L): HA 3.924 3.924 4.161 -0.237 RESID 61 (L): CA 57.886 57.886 57.075 0.811 RESID 61 (L): CB 41.825 41.825 41.632 0.193 RESID 61 (L): H 7.484 7.484 7.493 -0.009 RESID 62 (V): N 120.681 120.681 119.385 1.296 RESID 62 (V): HA 3.963 3.963 3.978 -0.015 RESID 62 (V): CA 66.843 66.843 66.315 0.528 RESID 62 (V): CB 31.954 31.954 31.260 0.694 RESID 62 (V): H 8.682 8.682 7.486 1.196 RESID 63 (I): N 122.448 122.448 118.014 4.434 RESID 63 (I): HA 3.995 3.995 3.840 0.155 RESID 63 (I): CA 63.777 63.777 64.231 -0.453 RESID 63 (I): CB 35.707 35.707 36.407 -0.700 RESID 63 (I): H 8.824 8.824 8.248 0.576 RESID 64 (K): N 118.898 118.898 118.899 -0.001 RESID 64 (K): HA 3.889 3.889 4.159 -0.270 RESID 64 (K): CA 60.416 60.416 58.739 1.677 RESID 64 (K): CB 32.563 32.563 31.801 0.762 RESID 64 (K): H 8.368 8.368 7.697 0.671 RESID 65 (Y): N 121.217 121.217 122.169 -0.952 RESID 65 (Y): HA 4.330 4.330 4.370 -0.040 RESID 65 (Y): CA 61.779 61.779 60.820 0.959 RESID 65 (Y): CB 38.898 38.898 38.761 0.137 RESID 65 (Y): H 8.200 8.200 7.791 0.409 RESID 66 (M): N 116.741 116.741 118.459 -1.718 RESID 66 (M): HA 3.682 3.682 3.989 -0.307 RESID 66 (M): CA 60.444 60.444 59.066 1.378 RESID 66 (M): CB 33.627 33.627 33.107 0.520 RESID 66 (M): H 8.681 8.681 8.568 0.113 RESID 67 (K): N 119.826 119.826 118.481 1.345 RESID 67 (K): HA 2.637 2.637 3.241 -0.604 RESID 67 (K): CA 59.949 59.949 58.911 1.038 RESID 67 (K): CB 32.596 32.596 31.716 0.880 RESID 67 (K): H 8.563 8.563 8.090 0.473 RESID 68 (R): N 116.343 116.343 118.468 -2.125 RESID 68 (R): HA 3.859 3.859 4.115 -0.256 RESID 68 (R): CA 58.254 58.254 58.196 0.058 RESID 68 (R): CB 29.605 29.605 29.856 -0.251 RESID 68 (R): H 7.117 7.117 7.570 -0.453 RESID 69 (L): N 116.573 116.573 120.917 -4.344 RESID 69 (L): HA 3.847 3.847 3.994 -0.147 RESID 69 (L): CA 56.861 56.861 56.760 0.101 RESID 69 (L): CB 42.950 42.950 42.276 0.674 RESID 69 (L): H 7.360 7.360 7.271 0.089 RESID 70 (M): N 115.874 115.874 115.630 0.244 RESID 70 (M): HA 3.823 3.823 3.928 -0.105 RESID 70 (M): CA 59.195 59.195 58.066 1.129 RESID 70 (M): CB 32.315 32.315 31.914 0.401 RESID 70 (M): H 8.769 8.769 8.037 0.732 RESID 71 (Q): N 114.286 114.286 116.417 -2.131 RESID 71 (Q): HA 4.416 4.416 4.029 0.387 RESID 71 (Q): CA 56.527 56.527 58.620 -2.092 RESID 71 (Q): CB 27.446 27.446 28.662 -1.216 RESID 71 (Q): H 7.522 7.522 7.608 -0.086 RESID 72 (Q): N 117.645 117.645 116.097 1.548 RESID 72 (Q): HA 4.198 4.198 4.076 0.122 RESID 72 (Q): CA 56.549 56.549 56.818 -0.269 RESID 72 (Q): CB 28.824 28.824 28.615 0.209 RESID 72 (Q): H 7.279 7.279 7.518 -0.239 RESID 73 (S): N 113.600 113.600 115.716 -2.116 RESID 73 (S): HA 4.504 4.504 4.336 0.168 RESID 73 (S): CA 57.600 57.600 58.850 -1.250 RESID 73 (S): CB 63.542 63.542 64.034 -0.492 RESID 73 (S): H 7.588 7.588 7.303 0.285 RESID 74 (V): N 121.652 121.652 122.162 -0.510 RESID 74 (V): HA 4.136 4.136 4.153 -0.017 RESID 74 (V): CA 62.985 62.985 62.773 0.212 RESID 74 (V): CB 31.797 31.797 32.706 -0.909 RESID 74 (V): H 8.300 8.300 8.367 -0.067 RESID 75 (E): N 120.481 120.481 121.115 -0.634 RESID 75 (E): HA 4.415 4.415 4.333 0.082 RESID 75 (E): CA 56.061 56.061 57.271 -1.210 RESID 75 (E): CB 29.153 29.153 29.840 -0.687 RESID 75 (E): H 8.486 8.486 8.311 0.175 RESID 76 (S): HA 4.498 4.498 4.151 0.347 RESID 76 (S): CA 59.426 59.426 61.466 -2.040 RESID 76 (S): CB 64.071 64.071 63.175 0.896 RESID 76 (S): H 8.142 8.142 8.848 -0.706 RESID 77 (V): N 122.712 122.712 121.032 1.680 RESID 77 (V): HA 4.036 4.036 3.685 0.351 RESID 77 (V): CA 64.600 64.600 65.739 -1.139 RESID 77 (V): CB 30.843 30.843 31.450 -0.607 RESID 77 (V): H 8.750 8.750 7.897 0.853 RESID 78 (W): N 121.247 121.247 118.945 2.302 RESID 78 (W): HA 4.507 4.507 4.378 0.129 RESID 78 (W): CA 59.753 59.753 60.112 -0.359 RESID 78 (W): CB 29.332 29.332 29.436 -0.104 RESID 78 (W): H 7.837 7.837 7.455 0.382 RESID 79 (N): N 119.032 119.032 117.453 1.579 RESID 79 (N): HA 4.382 4.382 4.485 -0.103 RESID 79 (N): CA 57.406 57.406 56.903 0.503 RESID 79 (N): CB 38.813 38.813 38.473 0.340 RESID 79 (N): H 7.856 7.856 8.155 -0.299 RESID 80 (M): N 117.280 117.280 118.071 -0.791 RESID 80 (M): HA 4.383 4.383 4.357 0.026 RESID 80 (M): CA 58.111 58.111 58.448 -0.337 RESID 80 (M): CB 32.350 32.350 32.386 -0.036 RESID 80 (M): H 7.765 7.765 8.634 -0.869 RESID 81 (A): N 123.582 123.582 123.597 -0.015 RESID 81 (A): HA 4.220 4.220 4.189 0.030 RESID 81 (A): CA 54.997 54.997 55.153 -0.156 RESID 81 (A): CB 17.615 17.615 17.970 -0.355 RESID 81 (A): H 8.019 8.019 7.590 0.429 RESID 82 (F): N 117.853 117.853 119.741 -1.888 RESID 82 (F): HA 4.201 4.201 4.243 -0.042 RESID 82 (F): CA 62.679 62.679 60.465 2.214 RESID 82 (F): CB 38.078 38.078 38.846 -0.768 RESID 82 (F): H 8.455 8.455 8.400 0.055 RESID 83 (D): N 118.244 118.244 119.091 -0.847 RESID 83 (D): HA 4.250 4.250 3.994 0.256 RESID 83 (D): CA 57.602 57.602 58.055 -0.453 RESID 83 (D): CB 40.117 40.117 40.694 -0.577 RESID 83 (D): H 7.615 7.615 7.959 -0.344 RESID 84 (F): N 120.090 120.090 119.686 0.404 RESID 84 (F): HA 4.319 4.319 4.297 0.022 RESID 84 (F): CA 61.110 61.110 60.937 0.173 RESID 84 (F): CB 39.225 39.225 39.574 -0.349 RESID 84 (F): H 7.849 7.849 7.395 0.454 RESID 85 (I): N 122.915 122.915 120.014 2.901 RESID 85 (I): HA 3.372 3.372 3.562 -0.190 RESID 85 (I): CA 65.864 65.864 65.937 -0.073 RESID 85 (I): CB 38.422 38.422 38.003 0.419 RESID 85 (I): H 8.687 8.687 8.821 -0.134 RESID 86 (L): N 119.481 119.481 117.793 1.688 RESID 86 (L): HA 3.715 3.715 3.929 -0.214 RESID 86 (L): CA 57.875 57.875 58.255 -0.380 RESID 86 (L): CB 40.602 40.602 40.727 -0.126 RESID 86 (L): H 8.682 8.682 8.236 0.446 RESID 87 (D): N 118.290 118.290 119.149 -0.859 RESID 87 (D): HA 4.255 4.255 4.219 0.036 RESID 87 (D): CA 57.604 57.604 57.254 0.350 RESID 87 (D): CB 40.580 40.580 40.550 0.030 RESID 87 (D): H 8.301 8.301 7.691 0.610 RESID 88 (N): N 115.606 115.606 117.831 -2.225 RESID 88 (N): HA 4.139 4.139 4.338 -0.199 RESID 88 (N): CA 57.067 57.067 56.133 0.934 RESID 88 (N): CB 39.734 39.734 38.891 0.843 RESID 88 (N): H 7.421 7.421 7.836 -0.415 RESID 89 (V): N 120.092 120.092 117.657 2.435 RESID 89 (V): HA 3.421 3.421 3.927 -0.506 RESID 89 (V): CA 66.777 66.777 65.219 1.558 RESID 89 (V): CB 31.592 31.592 31.394 0.198 RESID 89 (V): H 8.367 8.367 7.717 0.650 RESID 90 (Q): N 118.315 118.315 118.269 0.046 RESID 90 (Q): HA 4.427 4.427 4.105 0.322 RESID 90 (Q): CA 58.918 58.918 58.394 0.524 RESID 90 (Q): CB 28.471 28.471 28.679 -0.208 RESID 90 (Q): H 8.780 8.780 8.162 0.618 RESID 91 (V): N 118.757 118.757 120.732 -1.975 RESID 91 (V): HA 3.720 3.720 3.641 0.079 RESID 91 (V): CA 66.303 66.303 66.249 0.054 RESID 91 (V): CB 31.641 31.641 32.004 -0.363 RESID 91 (V): H 7.640 7.640 7.676 -0.036 RESID 92 (V): N 120.289 120.289 119.773 0.516 RESID 92 (V): HA 3.728 3.728 3.635 0.093 RESID 92 (V): CA 66.270 66.270 66.187 0.083 RESID 92 (V): CB 31.354 31.354 32.028 -0.674 RESID 92 (V): H 7.382 7.382 7.719 -0.337 RESID 93 (L): N 123.817 123.817 117.013 6.804 RESID 93 (L): HA 4.038 4.038 4.268 -0.230 RESID 93 (L): CA 58.777 58.777 57.779 0.998 RESID 93 (L): CB 41.790 41.790 41.515 0.275 RESID 93 (L): H 8.813 8.813 7.484 1.329 RESID 94 (Q): N 119.660 119.660 119.521 0.139 RESID 94 (Q): HA 3.990 3.990 4.292 -0.302 RESID 94 (Q): CA 58.977 58.977 58.554 0.423 RESID 94 (Q): CB 28.270 28.270 28.459 -0.189 RESID 94 (Q): H 8.469 8.469 7.783 0.686 RESID 95 (Q): N 117.593 117.593 117.124 0.469 RESID 95 (Q): HA 4.068 4.068 4.161 -0.093 RESID 95 (Q): CA 57.991 57.991 58.165 -0.174 RESID 95 (Q): CB 28.548 28.548 28.758 -0.210 RESID 95 (Q): H 8.088 8.088 7.700 0.388 RESID 96 (T): N 113.065 113.065 112.312 0.753 RESID 96 (T): HA 4.003 4.003 4.138 -0.135 RESID 96 (T): CA 64.857 64.857 64.064 0.793 RESID 96 (T): CB 69.618 69.618 69.238 0.380 RESID 96 (T): H 7.970 7.970 7.671 0.299 RESID 97 (Y): N 118.178 118.178 118.394 -0.216 RESID 97 (Y): HA 4.717 4.717 4.575 0.142 RESID 97 (Y): CA 58.312 58.312 59.658 -1.346 RESID 97 (Y): CB 40.223 40.223 39.801 0.422 RESID 97 (Y): H 8.438 8.438 8.415 0.023 RESID 98 (G): N 109.735 109.735 105.004 4.731 RESID 98 (G): CA 45.908 45.908 45.072 0.836 RESID 98 (G): H 8.014 8.014 8.161 -0.147 RESID 99 (S): N 114.137 114.137 113.749 0.388 RESID 99 (S): HA 4.642 4.642 4.745 -0.103 RESID 99 (S): CA 57.226 57.226 56.590 0.636 RESID 99 (S): CB 64.294 64.294 65.631 -1.337 RESID 99 (S): H 7.666 7.666 7.864 -0.198 RESID 100 (T): N 110.514 110.514 111.167 -0.653 RESID 100 (T): HA 4.424 4.424 4.551 -0.127 RESID 100 (T): CA 60.964 60.964 60.328 0.637 RESID 100 (T): CB 70.303 70.303 71.008 -0.705 RESID 100 (T): H 7.899 7.899 7.929 -0.030 RESID 101 (L): N 124.047 124.047 122.291 1.756 RESID 101 (L): HA 4.313 4.313 4.352 -0.039 RESID 101 (L): CA 54.930 54.930 54.900 0.030 RESID 101 (L): CB 42.501 42.501 42.688 -0.187 RESID 101 (L): H 8.847 8.847 8.275 0.572 RESID 102 (K): N 124.883 124.883 121.073 3.810 RESID 102 (K): HA 4.415 4.415 4.343 0.072 RESID 102 (K): CA 55.588 55.588 55.701 -0.113 RESID 102 (K): CB 32.596 32.596 32.784 -0.188 RESID 102 (K): H 8.578 8.578 8.297 0.281 RESID 103 (V): N 122.753 122.753 126.617 -3.864 RESID 103 (V): HA 4.237 4.237 4.440 -0.203 RESID 103 (V): CA 61.956 61.956 61.706 0.249 RESID 103 (V): CB 32.747 32.747 31.855 0.892 RESID 103 (V): H 8.348 8.348 8.479 -0.131 N HA C CA CB H RESID 10 (P): ----- -0.091 ----- 1.019 -0.630 ----- RESID 11 (N): 0.462 0.025 ----- -0.353 0.685 0.077 RESID 12 (L): -3.820 -0.334 ----- 1.044 -1.635 0.212 RESID 13 (A): -1.561 -0.130 ----- 0.614 -0.360 -0.148 RESID 14 (G): 3.586 ----- ----- 0.376 ----- -0.172 RESID 15 (A): 2.083 0.372 ----- -0.253 1.723 -0.052 RESID 16 (V): 6.766 0.242 ----- -1.691 0.905 -0.023 RESID 17 (E): 4.527 0.058 ----- 2.350 -0.713 0.773 RESID 18 (F): ----- 0.101 ----- 0.236 -0.943 ----- RESID 19 (S): -2.899 -0.081 ----- 0.140 -0.885 0.661 RESID 20 (D): -1.539 0.130 ----- -0.206 0.008 -0.483 RESID 21 (V): ----- -0.249 ----- 0.411 0.479 ----- RESID 22 (K): ----- -0.428 ----- -0.004 -0.532 ----- RESID 23 (T): -0.803 -0.231 ----- -0.872 -0.344 -0.492 RESID 24 (L): ----- 0.012 ----- -0.278 0.203 -0.555 RESID 25 (L): -0.936 -0.037 ----- -0.245 0.690 0.642 RESID 26 (K): -1.286 0.050 ----- 0.786 -0.423 -0.071 RESID 27 (E): 1.396 -0.279 ----- 0.930 -0.708 -0.179 RESID 28 (W): 0.726 0.011 ----- -1.180 -0.412 -0.003 RESID 29 (I): -1.528 -0.315 ----- 0.390 -0.154 0.388 RESID 30 (T): -5.245 -0.056 ----- -0.630 0.690 0.123 RESID 31 (T): -3.217 0.387 ----- -1.250 1.524 -0.505 RESID 32 (I): 1.136 0.204 ----- -0.697 -0.292 0.356 RESID 33 (S): 2.297 -0.158 ----- 0.635 -1.285 -0.252 RESID 34 (D): ----- -0.016 ----- -0.500 -0.242 -0.489 RESID 35 (P): ----- -0.161 ----- -0.631 0.064 ----- RESID 36 (M): -1.584 -0.054 ----- -0.669 -2.572 0.352 RESID 37 (E): 4.967 -0.202 ----- 0.709 0.535 0.123 RESID 38 (E): -2.413 -0.025 ----- 0.359 0.291 0.577 RESID 39 (D): -0.152 0.021 ----- 1.077 0.671 -0.584 RESID 40 (I): 0.026 -0.137 ----- 0.355 -0.711 -0.032 RESID 41 (L): -0.818 0.025 ----- 0.344 -0.794 0.439 RESID 42 (Q): 0.861 0.097 ----- 0.725 0.296 0.183 RESID 43 (V): 5.687 0.023 ----- 1.022 0.229 0.362 RESID 44 (V): 0.805 -0.475 ----- 2.337 0.592 0.732 RESID 45 (R): -0.117 0.059 ----- 0.406 0.339 0.655 RESID 46 (Y): -0.364 0.201 ----- -0.122 0.093 0.068 RESID 47 (C): -2.262 -0.095 ----- 1.056 -0.051 0.353 RESID 48 (T): -2.560 -0.175 ----- -0.475 -0.956 0.812 RESID 49 (D): 4.833 -0.035 ----- 0.761 -1.250 0.626 RESID 50 (L): ----- -0.023 ----- 0.474 -0.525 ----- RESID 51 (I): 0.910 -0.294 ----- 1.136 0.300 0.170 RESID 52 (E): 3.911 -0.123 ----- 0.828 -0.502 0.611 RESID 53 (E): 0.240 -0.153 ----- 0.069 0.155 -0.011 RESID 54 (K): 2.261 -0.283 ----- -0.623 -0.330 0.584 RESID 55 (D): 3.173 0.273 ----- -2.091 -1.555 0.171 RESID 56 (L): 2.379 -0.465 ----- 1.504 -0.300 -0.427 RESID 57 (E): 0.182 0.185 ----- -0.417 0.213 0.175 RESID 58 (K): 2.107 -0.187 ----- 0.444 0.121 -0.106 RESID 59 (L): -3.725 -0.139 ----- -0.046 -0.171 -0.118 RESID 60 (D): -0.753 -0.045 ----- 0.425 1.269 -0.286 RESID 61 (L): -1.993 -0.237 ----- 0.811 0.193 -0.009 RESID 62 (V): 1.296 -0.015 ----- 0.528 0.694 1.196 RESID 63 (I): 4.434 0.155 ----- -0.453 -0.700 0.576 RESID 64 (K): -0.001 -0.270 ----- 1.677 0.762 0.671 RESID 65 (Y): -0.952 -0.040 ----- 0.959 0.137 0.409 RESID 66 (M): -1.718 -0.307 ----- 1.378 0.520 0.113 RESID 67 (K): 1.345 -0.604 ----- 1.038 0.880 0.473 RESID 68 (R): -2.125 -0.256 ----- 0.058 -0.251 -0.453 RESID 69 (L): -4.344 -0.147 ----- 0.101 0.674 0.089 RESID 70 (M): 0.244 -0.105 ----- 1.129 0.401 0.732 RESID 71 (Q): -2.131 0.387 ----- -2.092 -1.216 -0.086 RESID 72 (Q): 1.548 0.122 ----- -0.269 0.209 -0.239 RESID 73 (S): -2.116 0.168 ----- -1.250 -0.492 0.285 RESID 74 (V): -0.510 -0.017 ----- 0.212 -0.909 -0.067 RESID 75 (E): -0.634 0.082 ----- -1.210 -0.687 0.175 RESID 76 (S): ----- 0.347 ----- -2.040 0.896 -0.706 RESID 77 (V): 1.680 0.351 ----- -1.139 -0.607 0.853 RESID 78 (W): 2.302 0.129 ----- -0.359 -0.104 0.382 RESID 79 (N): 1.579 -0.103 ----- 0.503 0.340 -0.299 RESID 80 (M): -0.791 0.026 ----- -0.337 -0.036 -0.869 RESID 81 (A): -0.015 0.030 ----- -0.156 -0.355 0.429 RESID 82 (F): -1.888 -0.042 ----- 2.214 -0.768 0.055 RESID 83 (D): -0.847 0.256 ----- -0.453 -0.577 -0.344 RESID 84 (F): 0.404 0.022 ----- 0.173 -0.349 0.454 RESID 85 (I): 2.901 -0.190 ----- -0.073 0.419 -0.134 RESID 86 (L): 1.688 -0.214 ----- -0.380 -0.126 0.446 RESID 87 (D): -0.859 0.036 ----- 0.350 0.030 0.610 RESID 88 (N): -2.225 -0.199 ----- 0.934 0.843 -0.415 RESID 89 (V): 2.435 -0.506 ----- 1.558 0.198 0.650 RESID 90 (Q): 0.046 0.322 ----- 0.524 -0.208 0.618 RESID 91 (V): -1.975 0.079 ----- 0.054 -0.363 -0.036 RESID 92 (V): 0.516 0.093 ----- 0.083 -0.674 -0.337 RESID 93 (L): 6.804 -0.230 ----- 0.998 0.275 1.329 RESID 94 (Q): 0.139 -0.302 ----- 0.423 -0.189 0.686 RESID 95 (Q): 0.469 -0.093 ----- -0.174 -0.210 0.388 RESID 96 (T): 0.753 -0.135 ----- 0.793 0.380 0.299 RESID 97 (Y): -0.216 0.142 ----- -1.346 0.422 0.023 RESID 98 (G): 4.731 ----- ----- 0.836 ----- -0.147 RESID 99 (S): 0.388 -0.103 ----- 0.636 -1.337 -0.198 RESID 100 (T): -0.653 -0.127 ----- 0.637 -0.705 -0.030 RESID 101 (L): 1.756 -0.039 ----- 0.030 -0.187 0.572 RESID 102 (K): 3.810 0.072 ----- -0.113 -0.188 0.281 RESID 103 (V): -3.864 -0.203 ----- 0.249 0.892 -0.131 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 86 Average Difference: -0.330 +/- 2.487 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 97 Average Difference: 0.043 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 95 Average Difference: -0.163 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 93 Average Difference: 0.105 +/- 0.708 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 89 Average Difference: -0.151 +/- 0.433 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 126.550 -3.205 RESID 9 (A): HA 4.549 4.549 4.433 0.116 RESID 9 (A): CA 50.151 50.151 51.217 -1.066 RESID 9 (A): CB 18.185 18.185 18.922 -0.737 RESID 9 (A): H 7.992 7.992 8.261 -0.269 RESID 10 (P): HA 4.299 4.299 4.288 0.011 RESID 10 (P): CA 62.937 62.937 62.189 0.748 RESID 10 (P): CB 31.902 31.902 32.178 -0.276 RESID 11 (N): N 117.877 117.877 114.840 3.037 RESID 11 (N): HA 4.646 4.646 4.215 0.431 RESID 11 (N): CA 53.077 53.077 53.591 -0.514 RESID 11 (N): CB 38.590 38.590 37.469 1.121 RESID 11 (N): H 8.467 8.467 8.606 -0.139 RESID 12 (L): N 122.874 122.874 113.867 9.007 RESID 12 (L): HA 4.290 4.290 4.241 0.049 RESID 12 (L): CA 55.170 55.170 56.970 -1.800 RESID 12 (L): CB 42.131 42.131 41.792 0.339 RESID 12 (L): H 8.196 8.196 7.991 0.205 RESID 13 (A): N 123.854 123.854 121.000 2.854 RESID 13 (A): HA 4.243 4.243 4.517 -0.274 RESID 13 (A): CA 52.672 52.672 51.134 1.538 RESID 13 (A): CB 18.923 18.923 20.752 -1.829 RESID 13 (A): H 8.214 8.214 7.247 0.967 RESID 14 (G): N 107.993 107.993 105.166 2.827 RESID 14 (G): CA 44.989 44.989 46.087 -1.098 RESID 14 (G): H 8.246 8.246 8.522 -0.276 RESID 15 (A): N 123.594 123.594 119.918 3.676 RESID 15 (A): HA 4.330 4.330 3.985 0.345 RESID 15 (A): CA 52.147 52.147 52.397 -0.250 RESID 15 (A): CB 18.941 18.941 17.293 1.648 RESID 15 (A): H 8.017 8.017 8.069 -0.052 RESID 16 (V): N 119.010 119.010 113.135 5.875 RESID 16 (V): HA 4.036 4.036 3.791 0.245 RESID 16 (V): CA 62.127 62.127 64.281 -2.154 RESID 16 (V): CB 32.727 32.727 31.870 0.857 RESID 16 (V): H 8.060 8.060 8.103 -0.043 RESID 17 (E): N 124.211 124.211 117.853 6.358 RESID 17 (E): HA 4.429 4.429 4.525 -0.096 RESID 17 (E): CA 57.429 57.429 55.209 2.220 RESID 17 (E): CB 29.421 29.421 31.176 -1.755 RESID 17 (E): H 8.436 8.436 7.904 0.532 RESID 18 (F): HA 4.291 4.291 4.370 -0.079 RESID 18 (F): CA 60.955 60.955 60.502 0.453 RESID 18 (F): CB 38.464 38.464 39.690 -1.226 RESID 19 (S): N 112.147 112.147 114.390 -2.243 RESID 19 (S): HA 3.659 3.659 3.819 -0.160 RESID 19 (S): CA 61.576 61.576 62.109 -0.533 RESID 19 (S): CB 61.649 61.649 62.714 -1.065 RESID 19 (S): H 8.871 8.871 8.528 0.343 RESID 20 (D): N 120.916 120.916 119.677 1.239 RESID 20 (D): HA 4.492 4.492 4.490 0.002 RESID 20 (D): CA 56.696 56.696 56.976 -0.280 RESID 20 (D): CB 40.543 40.543 40.556 -0.013 RESID 20 (D): H 7.019 7.019 7.465 -0.446 RESID 21 (V): HA 3.224 3.224 3.628 -0.404 RESID 21 (V): CA 66.801 66.801 65.531 1.270 RESID 21 (V): CB 31.741 31.741 31.673 0.068 RESID 22 (K): HA 3.435 3.435 3.850 -0.415 RESID 22 (K): CA 60.282 60.282 59.663 0.620 RESID 22 (K): CB 31.283 31.283 31.007 0.276 RESID 23 (T): N 116.224 116.224 117.031 -0.807 RESID 23 (T): HA 3.796 3.796 4.149 -0.353 RESID 23 (T): CA 66.591 66.591 66.385 0.206 RESID 23 (T): CB 68.361 68.361 68.965 -0.604 RESID 23 (T): H 7.391 7.391 7.267 0.124 RESID 24 (L): HA 4.022 4.022 4.047 -0.025 RESID 24 (L): CA 57.911 57.911 58.179 -0.268 RESID 24 (L): CB 42.110 42.110 41.810 0.299 RESID 24 (L): H 7.699 7.699 7.846 -0.147 RESID 25 (L): N 118.389 118.389 119.343 -0.954 RESID 25 (L): HA 4.135 4.135 4.259 -0.124 RESID 25 (L): CA 57.864 57.864 58.005 -0.141 RESID 25 (L): CB 42.653 42.653 41.895 0.758 RESID 25 (L): H 8.331 8.331 8.200 0.131 RESID 26 (K): N 118.433 118.433 119.490 -1.057 RESID 26 (K): HA 3.833 3.833 3.873 -0.040 RESID 26 (K): CA 60.095 60.095 59.689 0.406 RESID 26 (K): CB 31.623 31.623 32.120 -0.497 RESID 26 (K): H 8.464 8.464 7.883 0.581 RESID 27 (E): N 120.838 120.838 119.587 1.251 RESID 27 (E): HA 3.945 3.945 4.249 -0.304 RESID 27 (E): CA 59.509 59.509 58.673 0.836 RESID 27 (E): CB 29.199 29.199 29.804 -0.605 RESID 27 (E): H 8.246 8.246 8.447 -0.201 RESID 28 (W): N 122.200 122.200 121.375 0.825 RESID 28 (W): HA 4.597 4.597 4.575 0.022 RESID 28 (W): CA 59.443 59.443 60.606 -1.163 RESID 28 (W): CB 29.083 29.083 29.490 -0.407 RESID 28 (W): H 8.143 8.143 8.013 0.130 RESID 29 (I): N 114.954 114.954 117.093 -2.139 RESID 29 (I): HA 2.742 2.742 3.399 -0.657 RESID 29 (I): CA 62.759 62.759 63.004 -0.245 RESID 29 (I): CB 37.992 37.992 38.043 -0.051 RESID 29 (I): H 7.999 7.999 7.550 0.449 RESID 30 (T): N 106.869 106.869 113.373 -6.504 RESID 30 (T): HA 4.117 4.117 4.076 0.041 RESID 30 (T): CA 63.447 63.447 65.206 -1.759 RESID 30 (T): CB 70.045 70.045 69.235 0.810 RESID 30 (T): H 7.622 7.622 7.852 -0.230 RESID 31 (T): N 111.890 111.890 114.700 -2.810 RESID 31 (T): HA 4.503 4.503 4.113 0.390 RESID 31 (T): CA 63.231 63.231 64.517 -1.286 RESID 31 (T): CB 70.556 70.556 68.993 1.563 RESID 31 (T): H 7.588 7.588 8.037 -0.449 RESID 32 (I): N 123.663 123.663 121.999 1.664 RESID 32 (I): HA 4.499 4.499 4.300 0.199 RESID 32 (I): CA 59.426 59.426 60.028 -0.602 RESID 32 (I): CB 37.378 37.378 37.845 -0.467 RESID 32 (I): H 7.929 7.929 7.564 0.365 RESID 33 (S): N 119.544 119.544 116.537 3.007 RESID 33 (S): HA 4.523 4.523 4.686 -0.163 RESID 33 (S): CA 59.189 59.189 59.563 -0.374 RESID 33 (S): CB 63.838 63.838 65.067 -1.229 RESID 33 (S): H 8.418 8.418 8.673 -0.255 RESID 34 (D): HA 4.821 4.821 4.845 -0.024 RESID 34 (D): CA 51.168 51.168 50.636 0.532 RESID 34 (D): CB 41.139 41.139 40.871 0.268 RESID 34 (D): H 7.730 7.730 8.117 -0.387 RESID 35 (P): HA 4.167 4.167 4.422 -0.255 RESID 35 (P): CA 62.085 62.085 62.736 -0.652 RESID 35 (P): CB 31.767 31.767 32.598 -0.831 RESID 36 (M): N 121.309 121.309 121.923 -0.614 RESID 36 (M): HA 4.565 4.565 4.382 0.183 RESID 36 (M): CA 53.867 53.867 55.536 -1.669 RESID 36 (M): CB 32.411 32.411 33.655 -1.244 RESID 36 (M): H 9.165 9.165 8.419 0.746 RESID 37 (E): N 125.284 125.284 121.100 4.184 RESID 37 (E): HA 3.744 3.744 3.876 -0.132 RESID 37 (E): CA 60.307 60.307 59.317 0.990 RESID 37 (E): CB 29.448 29.448 28.919 0.529 RESID 37 (E): H 9.034 9.034 8.905 0.129 RESID 38 (E): N 116.000 116.000 118.233 -2.233 RESID 38 (E): HA 4.003 4.003 3.971 0.032 RESID 38 (E): CA 59.588 59.588 59.007 0.581 RESID 38 (E): CB 29.280 29.280 28.891 0.389 RESID 38 (E): H 9.356 9.356 8.556 0.800 RESID 39 (D): N 118.974 118.974 120.139 -1.165 RESID 39 (D): HA 4.493 4.493 4.371 0.122 RESID 39 (D): CA 57.231 57.231 56.940 0.291 RESID 39 (D): CB 41.226 41.226 40.705 0.521 RESID 39 (D): H 7.169 7.169 8.029 -0.860 RESID 40 (I): N 120.269 120.269 119.246 1.023 RESID 40 (I): HA 3.845 3.845 4.000 -0.155 RESID 40 (I): CA 65.345 65.345 63.344 2.001 RESID 40 (I): CB 37.500 37.500 36.986 0.514 RESID 40 (I): H 7.766 7.766 8.143 -0.377 RESID 41 (L): N 118.715 118.715 119.268 -0.553 RESID 41 (L): HA 4.131 4.131 4.156 -0.025 RESID 41 (L): CA 57.835 57.835 57.519 0.316 RESID 41 (L): CB 40.819 40.819 40.467 0.352 RESID 41 (L): H 8.726 8.726 7.545 1.181 RESID 42 (Q): N 119.539 119.539 118.725 0.814 RESID 42 (Q): HA 4.177 4.177 4.130 0.047 RESID 42 (Q): CA 59.241 59.241 58.397 0.845 RESID 42 (Q): CB 28.518 28.518 28.441 0.077 RESID 42 (Q): H 7.768 7.768 7.571 0.197 RESID 43 (V): N 121.194 121.194 116.136 5.058 RESID 43 (V): HA 3.787 3.787 3.794 -0.007 RESID 43 (V): CA 66.760 66.760 66.076 0.684 RESID 43 (V): CB 31.423 31.423 31.253 0.170 RESID 43 (V): H 7.712 7.712 7.942 -0.230 RESID 44 (V): N 120.876 120.876 120.039 0.837 RESID 44 (V): HA 3.422 3.422 3.889 -0.467 RESID 44 (V): CA 67.910 67.910 65.769 2.141 RESID 44 (V): CB 31.392 31.392 30.978 0.414 RESID 44 (V): H 8.232 8.232 7.961 0.271 RESID 45 (R): N 120.934 120.934 119.153 1.781 RESID 45 (R): HA 4.148 4.148 4.106 0.042 RESID 45 (R): CA 58.593 58.593 58.257 0.336 RESID 45 (R): CB 29.608 29.608 29.233 0.375 RESID 45 (R): H 8.489 8.489 8.017 0.472 RESID 46 (Y): N 120.548 120.548 121.930 -1.382 RESID 46 (Y): HA 4.547 4.547 4.365 0.182 RESID 46 (Y): CA 60.926 60.926 61.166 -0.240 RESID 46 (Y): CB 38.447 38.447 38.221 0.226 RESID 46 (Y): H 7.870 7.870 7.668 0.203 RESID 47 (C): N 115.132 115.132 117.857 -2.725 RESID 47 (C): HA 3.738 3.738 3.807 -0.069 RESID 47 (C): CA 64.313 64.313 63.078 1.236 RESID 47 (C): CB 27.744 27.744 26.541 1.203 RESID 47 (C): H 8.109 8.109 7.866 0.243 RESID 48 (T): N 114.153 114.153 116.500 -2.347 RESID 48 (T): HA 3.877 3.877 4.009 -0.132 RESID 48 (T): CA 66.755 66.755 66.935 -0.180 RESID 48 (T): CB 67.593 67.593 68.043 -0.450 RESID 48 (T): H 8.776 8.776 8.183 0.593 RESID 49 (D): N 126.528 126.528 121.072 5.456 RESID 49 (D): HA 4.425 4.425 4.410 0.015 RESID 49 (D): CA 57.688 57.688 57.105 0.583 RESID 49 (D): CB 39.249 39.249 40.436 -1.187 RESID 49 (D): H 8.697 8.697 7.765 0.932 RESID 50 (L): HA 3.924 3.924 3.917 0.007 RESID 50 (L): CA 58.157 58.157 57.501 0.656 RESID 50 (L): CB 41.408 41.408 41.720 -0.312 RESID 51 (I): N 118.832 118.832 118.314 0.518 RESID 51 (I): HA 3.417 3.417 3.686 -0.269 RESID 51 (I): CA 66.261 66.261 65.194 1.067 RESID 51 (I): CB 37.691 37.691 37.356 0.335 RESID 51 (I): H 7.639 7.639 7.643 -0.004 RESID 52 (E): N 123.247 123.247 119.307 3.940 RESID 52 (E): HA 4.001 4.001 4.132 -0.131 RESID 52 (E): CA 59.592 59.592 58.769 0.823 RESID 52 (E): CB 29.068 29.068 29.161 -0.093 RESID 52 (E): H 8.506 8.506 7.877 0.629 RESID 53 (E): N 116.384 116.384 116.083 0.301 RESID 53 (E): HA 4.294 4.294 4.444 -0.150 RESID 53 (E): CA 55.907 55.907 55.762 0.145 RESID 53 (E): CB 29.710 29.710 29.700 0.010 RESID 53 (E): H 7.716 7.716 7.765 -0.049 RESID 54 (K): N 116.934 116.934 114.438 2.496 RESID 54 (K): HA 3.662 3.662 3.952 -0.290 RESID 54 (K): CA 57.278 57.278 57.919 -0.641 RESID 54 (K): CB 29.785 29.785 29.991 -0.206 RESID 54 (K): H 8.089 8.089 7.619 0.470 RESID 55 (D): N 122.549 122.549 119.061 3.488 RESID 55 (D): HA 5.058 5.058 4.776 0.282 RESID 55 (D): CA 51.306 51.306 53.481 -2.175 RESID 55 (D): CB 38.856 38.856 40.513 -1.657 RESID 55 (D): H 8.497 8.497 8.253 0.244 RESID 56 (L): N 119.627 119.627 117.031 2.596 RESID 56 (L): HA 3.901 3.901 4.310 -0.409 RESID 56 (L): CA 56.528 56.528 55.667 0.861 RESID 56 (L): CB 40.034 40.034 40.418 -0.384 RESID 56 (L): H 7.578 7.578 7.994 -0.416 RESID 57 (E): N 121.433 121.433 120.622 0.811 RESID 57 (E): HA 4.041 4.041 3.908 0.133 RESID 57 (E): CA 59.321 59.321 59.728 -0.407 RESID 57 (E): CB 29.229 29.229 28.912 0.317 RESID 57 (E): H 8.614 8.614 8.357 0.257 RESID 58 (K): N 119.832 119.832 117.966 1.866 RESID 58 (K): HA 3.760 3.760 3.949 -0.189 RESID 58 (K): CA 59.273 59.273 58.204 1.069 RESID 58 (K): CB 32.370 32.370 32.196 0.174 RESID 58 (K): H 7.527 7.527 7.474 0.053 RESID 59 (L): N 117.844 117.844 119.471 -1.627 RESID 59 (L): HA 3.912 3.912 4.187 -0.275 RESID 59 (L): CA 57.865 57.865 57.769 0.096 RESID 59 (L): CB 41.382 41.382 41.358 0.024 RESID 59 (L): H 7.570 7.570 7.456 0.114 RESID 60 (D): N 117.630 117.630 119.673 -2.043 RESID 60 (D): HA 4.273 4.273 4.359 -0.086 RESID 60 (D): CA 57.695 57.695 57.856 -0.161 RESID 60 (D): CB 42.074 42.074 40.632 1.442 RESID 60 (D): H 7.849 7.849 8.011 -0.162 RESID 61 (L): N 116.500 116.500 118.860 -2.360 RESID 61 (L): HA 3.924 3.924 4.153 -0.229 RESID 61 (L): CA 57.886 57.886 56.937 0.950 RESID 61 (L): CB 41.825 41.825 41.712 0.113 RESID 61 (L): H 7.484 7.484 7.285 0.199 RESID 62 (V): N 120.681 120.681 119.520 1.161 RESID 62 (V): HA 3.963 3.963 3.905 0.058 RESID 62 (V): CA 66.843 66.843 66.575 0.268 RESID 62 (V): CB 31.954 31.954 31.321 0.633 RESID 62 (V): H 8.682 8.682 7.314 1.368 RESID 63 (I): N 122.448 122.448 118.269 4.179 RESID 63 (I): HA 3.995 3.995 3.896 0.099 RESID 63 (I): CA 63.777 63.777 63.814 -0.037 RESID 63 (I): CB 35.707 35.707 36.460 -0.753 RESID 63 (I): H 8.824 8.824 7.904 0.920 RESID 64 (K): N 118.898 118.898 119.608 -0.710 RESID 64 (K): HA 3.889 3.889 4.114 -0.225 RESID 64 (K): CA 60.416 60.416 59.462 0.954 RESID 64 (K): CB 32.563 32.563 32.217 0.346 RESID 64 (K): H 8.368 8.368 7.520 0.848 RESID 65 (Y): N 121.217 121.217 121.390 -0.173 RESID 65 (Y): HA 4.330 4.330 4.363 -0.033 RESID 65 (Y): CA 61.779 61.779 60.829 0.950 RESID 65 (Y): CB 38.898 38.898 38.918 -0.020 RESID 65 (Y): H 8.200 8.200 7.753 0.447 RESID 66 (M): N 116.741 116.741 118.767 -2.026 RESID 66 (M): HA 3.682 3.682 3.958 -0.276 RESID 66 (M): CA 60.444 60.444 59.336 1.108 RESID 66 (M): CB 33.627 33.627 32.751 0.876 RESID 66 (M): H 8.681 8.681 8.780 -0.099 RESID 67 (K): N 119.826 119.826 117.783 2.043 RESID 67 (K): HA 2.637 2.637 3.224 -0.587 RESID 67 (K): CA 59.949 59.949 58.656 1.293 RESID 67 (K): CB 32.596 32.596 31.566 1.030 RESID 67 (K): H 8.563 8.563 7.873 0.690 RESID 68 (R): N 116.343 116.343 118.368 -2.025 RESID 68 (R): HA 3.859 3.859 4.318 -0.459 RESID 68 (R): CA 58.254 58.254 58.023 0.231 RESID 68 (R): CB 29.605 29.605 29.882 -0.277 RESID 68 (R): H 7.117 7.117 7.415 -0.298 RESID 69 (L): N 116.573 116.573 120.969 -4.396 RESID 69 (L): HA 3.847 3.847 3.850 -0.003 RESID 69 (L): CA 56.861 56.861 57.048 -0.187 RESID 69 (L): CB 42.950 42.950 41.961 0.989 RESID 69 (L): H 7.360 7.360 7.550 -0.190 RESID 70 (M): N 115.874 115.874 116.731 -0.857 RESID 70 (M): HA 3.823 3.823 3.740 0.083 RESID 70 (M): CA 59.195 59.195 58.698 0.497 RESID 70 (M): CB 32.315 32.315 32.113 0.202 RESID 70 (M): H 8.769 8.769 7.733 1.036 RESID 71 (Q): N 114.286 114.286 117.599 -3.313 RESID 71 (Q): HA 4.416 4.416 3.928 0.488 RESID 71 (Q): CA 56.527 56.527 58.447 -1.920 RESID 71 (Q): CB 27.446 27.446 28.534 -1.088 RESID 71 (Q): H 7.522 7.522 7.679 -0.157 RESID 72 (Q): N 117.645 117.645 116.016 1.629 RESID 72 (Q): HA 4.198 4.198 4.014 0.184 RESID 72 (Q): CA 56.549 56.549 56.889 -0.340 RESID 72 (Q): CB 28.824 28.824 28.531 0.293 RESID 72 (Q): H 7.279 7.279 7.511 -0.232 RESID 73 (S): N 113.600 113.600 115.335 -1.735 RESID 73 (S): HA 4.504 4.504 4.431 0.073 RESID 73 (S): CA 57.600 57.600 57.748 -0.148 RESID 73 (S): CB 63.542 63.542 64.591 -1.048 RESID 73 (S): H 7.588 7.588 7.542 0.046 RESID 74 (V): N 121.652 121.652 117.777 3.875 RESID 74 (V): HA 4.136 4.136 4.196 -0.060 RESID 74 (V): CA 62.985 62.985 62.825 0.160 RESID 74 (V): CB 31.797 31.797 32.480 -0.683 RESID 74 (V): H 8.300 8.300 8.255 0.045 RESID 75 (E): N 120.481 120.481 122.347 -1.866 RESID 75 (E): HA 4.415 4.415 4.317 0.098 RESID 75 (E): CA 56.061 56.061 57.403 -1.342 RESID 75 (E): CB 29.153 29.153 30.141 -0.988 RESID 75 (E): H 8.486 8.486 8.328 0.158 RESID 76 (S): HA 4.498 4.498 4.261 0.237 RESID 76 (S): CA 59.426 59.426 61.563 -2.138 RESID 76 (S): CB 64.071 64.071 63.248 0.823 RESID 76 (S): H 8.142 8.142 8.907 -0.765 RESID 77 (V): N 122.712 122.712 121.407 1.305 RESID 77 (V): HA 4.036 4.036 3.745 0.291 RESID 77 (V): CA 64.600 64.600 66.004 -1.404 RESID 77 (V): CB 30.843 30.843 31.791 -0.948 RESID 77 (V): H 8.750 8.750 8.109 0.641 RESID 78 (W): N 121.247 121.247 119.244 2.003 RESID 78 (W): HA 4.507 4.507 4.345 0.162 RESID 78 (W): CA 59.753 59.753 60.735 -0.982 RESID 78 (W): CB 29.332 29.332 29.390 -0.058 RESID 78 (W): H 7.837 7.837 7.436 0.401 RESID 79 (N): N 119.032 119.032 117.342 1.690 RESID 79 (N): HA 4.382 4.382 4.509 -0.127 RESID 79 (N): CA 57.406 57.406 56.862 0.544 RESID 79 (N): CB 38.813 38.813 38.413 0.400 RESID 79 (N): H 7.856 7.856 7.889 -0.033 RESID 80 (M): N 117.280 117.280 118.051 -0.771 RESID 80 (M): HA 4.383 4.383 4.350 0.033 RESID 80 (M): CA 58.111 58.111 58.000 0.111 RESID 80 (M): CB 32.350 32.350 31.796 0.554 RESID 80 (M): H 7.765 7.765 8.506 -0.741 RESID 81 (A): N 123.582 123.582 123.142 0.440 RESID 81 (A): HA 4.220 4.220 4.164 0.056 RESID 81 (A): CA 54.997 54.997 55.158 -0.161 RESID 81 (A): CB 17.615 17.615 17.920 -0.305 RESID 81 (A): H 8.019 8.019 7.634 0.385 RESID 82 (F): N 117.853 117.853 120.068 -2.215 RESID 82 (F): HA 4.201 4.201 4.266 -0.065 RESID 82 (F): CA 62.679 62.679 60.469 2.209 RESID 82 (F): CB 38.078 38.078 38.880 -0.802 RESID 82 (F): H 8.455 8.455 8.294 0.161 RESID 83 (D): N 118.244 118.244 119.193 -0.949 RESID 83 (D): HA 4.250 4.250 3.961 0.289 RESID 83 (D): CA 57.602 57.602 58.172 -0.570 RESID 83 (D): CB 40.117 40.117 40.698 -0.581 RESID 83 (D): H 7.615 7.615 7.969 -0.354 RESID 84 (F): N 120.090 120.090 118.998 1.092 RESID 84 (F): HA 4.319 4.319 4.239 0.080 RESID 84 (F): CA 61.110 61.110 61.084 0.026 RESID 84 (F): CB 39.225 39.225 39.571 -0.346 RESID 84 (F): H 7.849 7.849 7.347 0.502 RESID 85 (I): N 122.915 122.915 120.083 2.832 RESID 85 (I): HA 3.372 3.372 3.588 -0.216 RESID 85 (I): CA 65.864 65.864 66.068 -0.204 RESID 85 (I): CB 38.422 38.422 38.021 0.401 RESID 85 (I): H 8.687 8.687 8.813 -0.126 RESID 86 (L): N 119.481 119.481 117.844 1.637 RESID 86 (L): HA 3.715 3.715 3.942 -0.227 RESID 86 (L): CA 57.875 57.875 58.259 -0.384 RESID 86 (L): CB 40.602 40.602 40.787 -0.185 RESID 86 (L): H 8.682 8.682 8.210 0.472 RESID 87 (D): N 118.290 118.290 119.118 -0.828 RESID 87 (D): HA 4.255 4.255 4.242 0.013 RESID 87 (D): CA 57.604 57.604 57.042 0.562 RESID 87 (D): CB 40.580 40.580 40.549 0.031 RESID 87 (D): H 8.301 8.301 7.660 0.641 RESID 88 (N): N 115.606 115.606 117.935 -2.329 RESID 88 (N): HA 4.139 4.139 4.366 -0.227 RESID 88 (N): CA 57.067 57.067 56.042 1.025 RESID 88 (N): CB 39.734 39.734 38.940 0.795 RESID 88 (N): H 7.421 7.421 7.864 -0.443 RESID 89 (V): N 120.092 120.092 117.495 2.597 RESID 89 (V): HA 3.421 3.421 3.916 -0.495 RESID 89 (V): CA 66.777 66.777 65.252 1.525 RESID 89 (V): CB 31.592 31.592 31.172 0.420 RESID 89 (V): H 8.367 8.367 7.888 0.479 RESID 90 (Q): N 118.315 118.315 118.071 0.244 RESID 90 (Q): HA 4.427 4.427 4.139 0.288 RESID 90 (Q): CA 58.918 58.918 58.335 0.583 RESID 90 (Q): CB 28.471 28.471 28.704 -0.233 RESID 90 (Q): H 8.780 8.780 7.986 0.794 RESID 91 (V): N 118.757 118.757 120.363 -1.606 RESID 91 (V): HA 3.720 3.720 3.739 -0.019 RESID 91 (V): CA 66.303 66.303 65.474 0.829 RESID 91 (V): CB 31.641 31.641 31.590 0.051 RESID 91 (V): H 7.640 7.640 7.525 0.115 RESID 92 (V): N 120.289 120.289 120.062 0.227 RESID 92 (V): HA 3.728 3.728 3.679 0.049 RESID 92 (V): CA 66.270 66.270 66.477 -0.207 RESID 92 (V): CB 31.354 31.354 31.978 -0.624 RESID 92 (V): H 7.382 7.382 7.776 -0.394 RESID 93 (L): N 123.817 123.817 116.902 6.915 RESID 93 (L): HA 4.038 4.038 4.298 -0.260 RESID 93 (L): CA 58.777 58.777 57.887 0.890 RESID 93 (L): CB 41.790 41.790 41.500 0.290 RESID 93 (L): H 8.813 8.813 7.404 1.409 RESID 94 (Q): N 119.660 119.660 119.554 0.106 RESID 94 (Q): HA 3.990 3.990 4.282 -0.292 RESID 94 (Q): CA 58.977 58.977 58.567 0.410 RESID 94 (Q): CB 28.270 28.270 28.444 -0.174 RESID 94 (Q): H 8.469 8.469 7.775 0.694 RESID 95 (Q): N 117.593 117.593 117.104 0.489 RESID 95 (Q): HA 4.068 4.068 4.160 -0.092 RESID 95 (Q): CA 57.991 57.991 58.172 -0.181 RESID 95 (Q): CB 28.548 28.548 28.749 -0.201 RESID 95 (Q): H 8.088 8.088 7.698 0.390 RESID 96 (T): N 113.065 113.065 112.307 0.758 RESID 96 (T): HA 4.003 4.003 4.139 -0.136 RESID 96 (T): CA 64.857 64.857 64.043 0.814 RESID 96 (T): CB 69.618 69.618 69.243 0.375 RESID 96 (T): H 7.970 7.970 7.675 0.295 RESID 97 (Y): N 118.178 118.178 118.417 -0.239 RESID 97 (Y): HA 4.717 4.717 4.570 0.147 RESID 97 (Y): CA 58.312 58.312 59.685 -1.373 RESID 97 (Y): CB 40.223 40.223 39.783 0.440 RESID 97 (Y): H 8.438 8.438 8.441 -0.003 RESID 98 (G): N 109.735 109.735 105.346 4.389 RESID 98 (G): CA 45.908 45.908 44.940 0.968 RESID 98 (G): H 8.014 8.014 8.256 -0.242 RESID 99 (S): N 114.137 114.137 115.036 -0.899 RESID 99 (S): HA 4.642 4.642 4.748 -0.106 RESID 99 (S): CA 57.226 57.226 57.260 -0.034 RESID 99 (S): CB 64.294 64.294 65.320 -1.026 RESID 99 (S): H 7.666 7.666 7.826 -0.160 RESID 100 (T): N 110.514 110.514 110.649 -0.135 RESID 100 (T): HA 4.424 4.424 4.551 -0.127 RESID 100 (T): CA 60.964 60.964 60.472 0.492 RESID 100 (T): CB 70.303 70.303 71.531 -1.228 RESID 100 (T): H 7.899 7.899 8.024 -0.125 RESID 101 (L): N 124.047 124.047 121.938 2.109 RESID 101 (L): HA 4.313 4.313 4.384 -0.071 RESID 101 (L): CA 54.930 54.930 54.450 0.480 RESID 101 (L): CB 42.501 42.501 42.611 -0.110 RESID 101 (L): H 8.847 8.847 8.103 0.744 RESID 102 (K): N 124.883 124.883 121.017 3.866 RESID 102 (K): HA 4.415 4.415 4.325 0.090 RESID 102 (K): CA 55.588 55.588 56.105 -0.517 RESID 102 (K): CB 32.596 32.596 32.810 -0.214 RESID 102 (K): H 8.578 8.578 8.292 0.286 RESID 103 (V): N 122.753 122.753 126.312 -3.559 RESID 103 (V): HA 4.237 4.237 4.412 -0.175 RESID 103 (V): CA 61.956 61.956 62.218 -0.262 RESID 103 (V): CB 32.747 32.747 31.861 0.886 RESID 103 (V): H 8.348 8.348 8.508 -0.160 N HA C CA CB H RESID 10 (P): ----- 0.011 ----- 0.748 -0.276 ----- RESID 11 (N): 3.037 0.431 ----- -0.514 1.121 -0.139 RESID 12 (L): 9.007 0.049 ----- -1.800 0.339 0.205 RESID 13 (A): 2.854 -0.274 ----- 1.538 -1.829 0.967 RESID 14 (G): 2.827 ----- ----- -1.098 ----- -0.276 RESID 15 (A): 3.676 0.345 ----- -0.250 1.648 -0.052 RESID 16 (V): 5.875 0.245 ----- -2.154 0.857 -0.043 RESID 17 (E): 6.358 -0.096 ----- 2.220 -1.755 0.532 RESID 18 (F): ----- -0.079 ----- 0.453 -1.226 ----- RESID 19 (S): -2.243 -0.160 ----- -0.533 -1.065 0.343 RESID 20 (D): 1.239 0.002 ----- -0.280 -0.013 -0.446 RESID 21 (V): ----- -0.404 ----- 1.270 0.068 ----- RESID 22 (K): ----- -0.415 ----- 0.620 0.276 ----- RESID 23 (T): -0.807 -0.353 ----- 0.206 -0.604 0.124 RESID 24 (L): ----- -0.025 ----- -0.268 0.299 -0.147 RESID 25 (L): -0.954 -0.124 ----- -0.141 0.758 0.131 RESID 26 (K): -1.057 -0.040 ----- 0.406 -0.497 0.581 RESID 27 (E): 1.251 -0.304 ----- 0.836 -0.605 -0.201 RESID 28 (W): 0.825 0.022 ----- -1.163 -0.407 0.130 RESID 29 (I): -2.139 -0.657 ----- -0.245 -0.051 0.449 RESID 30 (T): -6.504 0.041 ----- -1.759 0.810 -0.230 RESID 31 (T): -2.810 0.390 ----- -1.286 1.563 -0.449 RESID 32 (I): 1.664 0.199 ----- -0.602 -0.467 0.365 RESID 33 (S): 3.007 -0.163 ----- -0.374 -1.229 -0.255 RESID 34 (D): ----- -0.024 ----- 0.532 0.268 -0.387 RESID 35 (P): ----- -0.255 ----- -0.652 -0.831 ----- RESID 36 (M): -0.614 0.183 ----- -1.669 -1.244 0.746 RESID 37 (E): 4.184 -0.132 ----- 0.990 0.529 0.129 RESID 38 (E): -2.233 0.032 ----- 0.581 0.389 0.800 RESID 39 (D): -1.165 0.122 ----- 0.291 0.521 -0.860 RESID 40 (I): 1.023 -0.155 ----- 2.001 0.514 -0.377 RESID 41 (L): -0.553 -0.025 ----- 0.316 0.352 1.181 RESID 42 (Q): 0.814 0.047 ----- 0.845 0.077 0.197 RESID 43 (V): 5.058 -0.007 ----- 0.684 0.170 -0.230 RESID 44 (V): 0.837 -0.467 ----- 2.141 0.414 0.271 RESID 45 (R): 1.781 0.042 ----- 0.336 0.375 0.472 RESID 46 (Y): -1.382 0.182 ----- -0.240 0.226 0.203 RESID 47 (C): -2.725 -0.069 ----- 1.236 1.203 0.243 RESID 48 (T): -2.347 -0.132 ----- -0.180 -0.450 0.593 RESID 49 (D): 5.456 0.015 ----- 0.583 -1.187 0.932 RESID 50 (L): ----- 0.007 ----- 0.656 -0.312 ----- RESID 51 (I): 0.518 -0.269 ----- 1.067 0.335 -0.004 RESID 52 (E): 3.940 -0.131 ----- 0.823 -0.093 0.629 RESID 53 (E): 0.301 -0.150 ----- 0.145 0.010 -0.049 RESID 54 (K): 2.496 -0.290 ----- -0.641 -0.206 0.470 RESID 55 (D): 3.488 0.282 ----- -2.175 -1.657 0.244 RESID 56 (L): 2.596 -0.409 ----- 0.861 -0.384 -0.416 RESID 57 (E): 0.811 0.133 ----- -0.407 0.317 0.257 RESID 58 (K): 1.866 -0.189 ----- 1.069 0.174 0.053 RESID 59 (L): -1.627 -0.275 ----- 0.096 0.024 0.114 RESID 60 (D): -2.043 -0.086 ----- -0.161 1.442 -0.162 RESID 61 (L): -2.360 -0.229 ----- 0.950 0.113 0.199 RESID 62 (V): 1.161 0.058 ----- 0.268 0.633 1.368 RESID 63 (I): 4.179 0.099 ----- -0.037 -0.753 0.920 RESID 64 (K): -0.710 -0.225 ----- 0.954 0.346 0.848 RESID 65 (Y): -0.173 -0.033 ----- 0.950 -0.020 0.447 RESID 66 (M): -2.026 -0.276 ----- 1.108 0.876 -0.099 RESID 67 (K): 2.043 -0.587 ----- 1.293 1.030 0.690 RESID 68 (R): -2.025 -0.459 ----- 0.231 -0.277 -0.298 RESID 69 (L): -4.396 -0.003 ----- -0.187 0.989 -0.190 RESID 70 (M): -0.857 0.083 ----- 0.497 0.202 1.036 RESID 71 (Q): -3.313 0.488 ----- -1.920 -1.088 -0.157 RESID 72 (Q): 1.629 0.184 ----- -0.340 0.293 -0.232 RESID 73 (S): -1.735 0.073 ----- -0.148 -1.048 0.046 RESID 74 (V): 3.875 -0.060 ----- 0.160 -0.683 0.045 RESID 75 (E): -1.866 0.098 ----- -1.342 -0.988 0.158 RESID 76 (S): ----- 0.237 ----- -2.138 0.823 -0.765 RESID 77 (V): 1.305 0.291 ----- -1.404 -0.948 0.641 RESID 78 (W): 2.003 0.162 ----- -0.982 -0.058 0.401 RESID 79 (N): 1.690 -0.127 ----- 0.544 0.400 -0.033 RESID 80 (M): -0.771 0.033 ----- 0.111 0.554 -0.741 RESID 81 (A): 0.440 0.056 ----- -0.161 -0.305 0.385 RESID 82 (F): -2.215 -0.065 ----- 2.209 -0.802 0.161 RESID 83 (D): -0.949 0.289 ----- -0.570 -0.581 -0.354 RESID 84 (F): 1.092 0.080 ----- 0.026 -0.346 0.502 RESID 85 (I): 2.832 -0.216 ----- -0.204 0.401 -0.126 RESID 86 (L): 1.637 -0.227 ----- -0.384 -0.185 0.472 RESID 87 (D): -0.828 0.013 ----- 0.562 0.031 0.641 RESID 88 (N): -2.329 -0.227 ----- 1.025 0.795 -0.443 RESID 89 (V): 2.597 -0.495 ----- 1.525 0.420 0.479 RESID 90 (Q): 0.244 0.288 ----- 0.583 -0.233 0.794 RESID 91 (V): -1.606 -0.019 ----- 0.829 0.051 0.115 RESID 92 (V): 0.227 0.049 ----- -0.207 -0.624 -0.394 RESID 93 (L): 6.915 -0.260 ----- 0.890 0.290 1.409 RESID 94 (Q): 0.106 -0.292 ----- 0.410 -0.174 0.694 RESID 95 (Q): 0.489 -0.092 ----- -0.181 -0.201 0.390 RESID 96 (T): 0.758 -0.136 ----- 0.814 0.375 0.295 RESID 97 (Y): -0.239 0.147 ----- -1.373 0.440 -0.003 RESID 98 (G): 4.389 ----- ----- 0.968 ----- -0.242 RESID 99 (S): -0.899 -0.106 ----- -0.034 -1.026 -0.160 RESID 100 (T): -0.135 -0.127 ----- 0.492 -1.228 -0.125 RESID 101 (L): 2.109 -0.071 ----- 0.480 -0.110 0.744 RESID 102 (K): 3.866 0.090 ----- -0.517 -0.214 0.286 RESID 103 (V): -3.559 -0.175 ----- -0.262 0.886 -0.160 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 86 Average Difference: -0.639 +/- 2.736 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 97 Average Difference: 0.045 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 95 Average Difference: -0.099 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 93 Average Difference: 0.043 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 89 Average Difference: -0.180 +/- 0.469 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 126.187 -2.842 RESID 9 (A): HA 4.549 4.549 4.381 0.168 RESID 9 (A): CA 50.151 50.151 51.177 -1.026 RESID 9 (A): CB 18.185 18.185 18.719 -0.534 RESID 9 (A): H 7.992 7.992 8.510 -0.518 RESID 10 (P): HA 4.299 4.299 4.385 -0.086 RESID 10 (P): CA 62.937 62.937 62.533 0.404 RESID 10 (P): CB 31.902 31.902 32.476 -0.574 RESID 11 (N): N 117.877 117.877 120.340 -2.463 RESID 11 (N): HA 4.646 4.646 4.807 -0.161 RESID 11 (N): CA 53.077 53.077 53.007 0.070 RESID 11 (N): CB 38.590 38.590 38.362 0.228 RESID 11 (N): H 8.467 8.467 8.691 -0.224 RESID 12 (L): N 122.874 122.874 115.073 7.801 RESID 12 (L): HA 4.290 4.290 4.909 -0.619 RESID 12 (L): CA 55.170 55.170 55.315 -0.145 RESID 12 (L): CB 42.131 42.131 42.725 -0.594 RESID 12 (L): H 8.196 8.196 7.768 0.428 RESID 13 (A): N 123.854 123.854 121.550 2.304 RESID 13 (A): HA 4.243 4.243 4.854 -0.611 RESID 13 (A): CA 52.672 52.672 53.105 -0.433 RESID 13 (A): CB 18.923 18.923 20.246 -1.323 RESID 13 (A): H 8.214 8.214 8.329 -0.115 RESID 14 (G): N 107.993 107.993 106.347 1.646 RESID 14 (G): CA 44.989 44.989 44.702 0.287 RESID 14 (G): H 8.246 8.246 8.044 0.202 RESID 15 (A): N 123.594 123.594 120.579 3.015 RESID 15 (A): HA 4.330 4.330 4.061 0.269 RESID 15 (A): CA 52.147 52.147 52.298 -0.151 RESID 15 (A): CB 18.941 18.941 17.330 1.611 RESID 15 (A): H 8.017 8.017 7.957 0.060 RESID 16 (V): N 119.010 119.010 113.222 5.788 RESID 16 (V): HA 4.036 4.036 3.917 0.119 RESID 16 (V): CA 62.127 62.127 64.710 -2.583 RESID 16 (V): CB 32.727 32.727 31.757 0.970 RESID 16 (V): H 8.060 8.060 8.092 -0.032 RESID 17 (E): N 124.211 124.211 120.059 4.152 RESID 17 (E): HA 4.429 4.429 4.312 0.117 RESID 17 (E): CA 57.429 57.429 55.159 2.270 RESID 17 (E): CB 29.421 29.421 30.131 -0.710 RESID 17 (E): H 8.436 8.436 7.924 0.512 RESID 18 (F): HA 4.291 4.291 4.330 -0.039 RESID 18 (F): CA 60.955 60.955 60.254 0.701 RESID 18 (F): CB 38.464 38.464 39.085 -0.621 RESID 19 (S): N 112.147 112.147 114.026 -1.879 RESID 19 (S): HA 3.659 3.659 3.817 -0.158 RESID 19 (S): CA 61.576 61.576 61.575 0.001 RESID 19 (S): CB 61.649 61.649 62.368 -0.719 RESID 19 (S): H 8.871 8.871 8.469 0.402 RESID 20 (D): N 120.916 120.916 121.986 -1.070 RESID 20 (D): HA 4.492 4.492 4.542 -0.050 RESID 20 (D): CA 56.696 56.696 56.115 0.581 RESID 20 (D): CB 40.543 40.543 40.733 -0.190 RESID 20 (D): H 7.019 7.019 7.545 -0.526 RESID 21 (V): HA 3.224 3.224 3.564 -0.340 RESID 21 (V): CA 66.801 66.801 65.968 0.833 RESID 21 (V): CB 31.741 31.741 31.766 -0.025 RESID 22 (K): HA 3.435 3.435 3.867 -0.432 RESID 22 (K): CA 60.282 60.282 59.646 0.636 RESID 22 (K): CB 31.283 31.283 30.959 0.324 RESID 23 (T): N 116.224 116.224 116.586 -0.362 RESID 23 (T): HA 3.796 3.796 4.092 -0.296 RESID 23 (T): CA 66.591 66.591 67.174 -0.583 RESID 23 (T): CB 68.361 68.361 68.651 -0.290 RESID 23 (T): H 7.391 7.391 7.488 -0.097 RESID 24 (L): HA 4.022 4.022 4.087 -0.065 RESID 24 (L): CA 57.911 57.911 58.033 -0.122 RESID 24 (L): CB 42.110 42.110 41.777 0.333 RESID 24 (L): H 7.699 7.699 7.400 0.299 RESID 25 (L): N 118.389 118.389 119.712 -1.323 RESID 25 (L): HA 4.135 4.135 4.182 -0.047 RESID 25 (L): CA 57.864 57.864 58.510 -0.646 RESID 25 (L): CB 42.653 42.653 41.871 0.782 RESID 25 (L): H 8.331 8.331 8.168 0.163 RESID 26 (K): N 118.433 118.433 119.093 -0.660 RESID 26 (K): HA 3.833 3.833 3.849 -0.016 RESID 26 (K): CA 60.095 60.095 59.454 0.641 RESID 26 (K): CB 31.623 31.623 32.101 -0.478 RESID 26 (K): H 8.464 8.464 8.183 0.281 RESID 27 (E): N 120.838 120.838 119.098 1.740 RESID 27 (E): HA 3.945 3.945 4.222 -0.277 RESID 27 (E): CA 59.509 59.509 58.722 0.787 RESID 27 (E): CB 29.199 29.199 29.829 -0.630 RESID 27 (E): H 8.246 8.246 8.194 0.052 RESID 28 (W): N 122.200 122.200 121.807 0.393 RESID 28 (W): HA 4.597 4.597 4.610 -0.013 RESID 28 (W): CA 59.443 59.443 60.677 -1.234 RESID 28 (W): CB 29.083 29.083 29.480 -0.397 RESID 28 (W): H 8.143 8.143 8.349 -0.206 RESID 29 (I): N 114.954 114.954 116.808 -1.854 RESID 29 (I): HA 2.742 2.742 3.342 -0.600 RESID 29 (I): CA 62.759 62.759 62.822 -0.063 RESID 29 (I): CB 37.992 37.992 38.095 -0.103 RESID 29 (I): H 7.999 7.999 7.502 0.497 RESID 30 (T): N 106.869 106.869 113.864 -6.995 RESID 30 (T): HA 4.117 4.117 4.129 -0.012 RESID 30 (T): CA 63.447 63.447 65.382 -1.935 RESID 30 (T): CB 70.045 70.045 69.378 0.667 RESID 30 (T): H 7.622 7.622 7.632 -0.010 RESID 31 (T): N 111.890 111.890 115.136 -3.246 RESID 31 (T): HA 4.503 4.503 4.146 0.357 RESID 31 (T): CA 63.231 63.231 64.478 -1.247 RESID 31 (T): CB 70.556 70.556 69.130 1.426 RESID 31 (T): H 7.588 7.588 8.026 -0.438 RESID 32 (I): N 123.663 123.663 121.633 2.030 RESID 32 (I): HA 4.499 4.499 4.273 0.226 RESID 32 (I): CA 59.426 59.426 59.942 -0.516 RESID 32 (I): CB 37.378 37.378 38.368 -0.990 RESID 32 (I): H 7.929 7.929 7.589 0.340 RESID 33 (S): N 119.544 119.544 116.120 3.424 RESID 33 (S): HA 4.523 4.523 4.823 -0.300 RESID 33 (S): CA 59.189 59.189 59.153 0.036 RESID 33 (S): CB 63.838 63.838 65.748 -1.910 RESID 33 (S): H 8.418 8.418 8.700 -0.282 RESID 34 (D): HA 4.821 4.821 4.813 0.008 RESID 34 (D): CA 51.168 51.168 50.974 0.194 RESID 34 (D): CB 41.139 41.139 41.654 -0.515 RESID 34 (D): H 7.730 7.730 8.044 -0.314 RESID 35 (P): HA 4.167 4.167 4.464 -0.297 RESID 35 (P): CA 62.085 62.085 62.816 -0.731 RESID 35 (P): CB 31.767 31.767 32.794 -1.027 RESID 36 (M): N 121.309 121.309 118.220 3.089 RESID 36 (M): HA 4.565 4.565 4.515 0.050 RESID 36 (M): CA 53.867 53.867 54.718 -0.851 RESID 36 (M): CB 32.411 32.411 35.136 -2.725 RESID 36 (M): H 9.165 9.165 8.207 0.958 RESID 37 (E): N 125.284 125.284 120.747 4.537 RESID 37 (E): HA 3.744 3.744 3.878 -0.134 RESID 37 (E): CA 60.307 60.307 59.547 0.759 RESID 37 (E): CB 29.448 29.448 28.885 0.563 RESID 37 (E): H 9.034 9.034 8.866 0.168 RESID 38 (E): N 116.000 116.000 117.846 -1.846 RESID 38 (E): HA 4.003 4.003 4.065 -0.062 RESID 38 (E): CA 59.588 59.588 59.092 0.496 RESID 38 (E): CB 29.280 29.280 28.810 0.470 RESID 38 (E): H 9.356 9.356 8.882 0.474 RESID 39 (D): N 118.974 118.974 120.733 -1.759 RESID 39 (D): HA 4.493 4.493 4.393 0.100 RESID 39 (D): CA 57.231 57.231 57.150 0.081 RESID 39 (D): CB 41.226 41.226 40.331 0.895 RESID 39 (D): H 7.169 7.169 7.900 -0.731 RESID 40 (I): N 120.269 120.269 119.285 0.984 RESID 40 (I): HA 3.845 3.845 4.024 -0.179 RESID 40 (I): CA 65.345 65.345 64.730 0.615 RESID 40 (I): CB 37.500 37.500 37.967 -0.467 RESID 40 (I): H 7.766 7.766 7.300 0.466 RESID 41 (L): N 118.715 118.715 120.063 -1.348 RESID 41 (L): HA 4.131 4.131 4.180 -0.049 RESID 41 (L): CA 57.835 57.835 57.174 0.661 RESID 41 (L): CB 40.819 40.819 40.619 0.200 RESID 41 (L): H 8.726 8.726 7.702 1.024 RESID 42 (Q): N 119.539 119.539 119.231 0.308 RESID 42 (Q): HA 4.177 4.177 4.088 0.089 RESID 42 (Q): CA 59.241 59.241 59.079 0.162 RESID 42 (Q): CB 28.518 28.518 28.619 -0.101 RESID 42 (Q): H 7.768 7.768 8.193 -0.425 RESID 43 (V): N 121.194 121.194 116.145 5.049 RESID 43 (V): HA 3.787 3.787 3.771 0.016 RESID 43 (V): CA 66.760 66.760 66.165 0.595 RESID 43 (V): CB 31.423 31.423 31.232 0.192 RESID 43 (V): H 7.712 7.712 7.520 0.192 RESID 44 (V): N 120.876 120.876 120.317 0.559 RESID 44 (V): HA 3.422 3.422 3.807 -0.385 RESID 44 (V): CA 67.910 67.910 66.041 1.869 RESID 44 (V): CB 31.392 31.392 30.851 0.541 RESID 44 (V): H 8.232 8.232 7.412 0.820 RESID 45 (R): N 120.934 120.934 119.915 1.019 RESID 45 (R): HA 4.148 4.148 4.076 0.072 RESID 45 (R): CA 58.593 58.593 58.746 -0.153 RESID 45 (R): CB 29.608 29.608 29.308 0.300 RESID 45 (R): H 8.489 8.489 7.752 0.737 RESID 46 (Y): N 120.548 120.548 121.145 -0.597 RESID 46 (Y): HA 4.547 4.547 4.282 0.265 RESID 46 (Y): CA 60.926 60.926 61.092 -0.166 RESID 46 (Y): CB 38.447 38.447 38.152 0.295 RESID 46 (Y): H 7.870 7.870 7.658 0.212 RESID 47 (C): N 115.132 115.132 117.909 -2.777 RESID 47 (C): HA 3.738 3.738 3.712 0.026 RESID 47 (C): CA 64.313 64.313 63.742 0.571 RESID 47 (C): CB 27.744 27.744 27.710 0.034 RESID 47 (C): H 8.109 8.109 7.719 0.390 RESID 48 (T): N 114.153 114.153 116.166 -2.013 RESID 48 (T): HA 3.877 3.877 3.972 -0.095 RESID 48 (T): CA 66.755 66.755 67.448 -0.693 RESID 48 (T): CB 67.593 67.593 68.366 -0.773 RESID 48 (T): H 8.776 8.776 8.463 0.313 RESID 49 (D): N 126.528 126.528 121.032 5.496 RESID 49 (D): HA 4.425 4.425 4.499 -0.074 RESID 49 (D): CA 57.688 57.688 56.924 0.764 RESID 49 (D): CB 39.249 39.249 40.471 -1.222 RESID 49 (D): H 8.697 8.697 7.774 0.923 RESID 50 (L): HA 3.924 3.924 3.923 0.001 RESID 50 (L): CA 58.157 58.157 57.639 0.518 RESID 50 (L): CB 41.408 41.408 41.958 -0.550 RESID 51 (I): N 118.832 118.832 117.531 1.301 RESID 51 (I): HA 3.417 3.417 3.721 -0.304 RESID 51 (I): CA 66.261 66.261 65.019 1.242 RESID 51 (I): CB 37.691 37.691 37.361 0.330 RESID 51 (I): H 7.639 7.639 7.535 0.104 RESID 52 (E): N 123.247 123.247 119.238 4.009 RESID 52 (E): HA 4.001 4.001 4.145 -0.144 RESID 52 (E): CA 59.592 59.592 58.664 0.928 RESID 52 (E): CB 29.068 29.068 29.695 -0.627 RESID 52 (E): H 8.506 8.506 7.963 0.543 RESID 53 (E): N 116.384 116.384 116.225 0.159 RESID 53 (E): HA 4.294 4.294 4.447 -0.153 RESID 53 (E): CA 55.907 55.907 55.870 0.037 RESID 53 (E): CB 29.710 29.710 29.546 0.164 RESID 53 (E): H 7.716 7.716 7.713 0.003 RESID 54 (K): N 116.934 116.934 114.693 2.241 RESID 54 (K): HA 3.662 3.662 3.966 -0.304 RESID 54 (K): CA 57.278 57.278 57.936 -0.658 RESID 54 (K): CB 29.785 29.785 30.154 -0.369 RESID 54 (K): H 8.089 8.089 7.507 0.582 RESID 55 (D): N 122.549 122.549 119.434 3.115 RESID 55 (D): HA 5.058 5.058 4.789 0.269 RESID 55 (D): CA 51.306 51.306 53.086 -1.780 RESID 55 (D): CB 38.856 38.856 40.378 -1.522 RESID 55 (D): H 8.497 8.497 8.337 0.160 RESID 56 (L): N 119.627 119.627 118.098 1.529 RESID 56 (L): HA 3.901 3.901 4.227 -0.326 RESID 56 (L): CA 56.528 56.528 55.639 0.888 RESID 56 (L): CB 40.034 40.034 40.221 -0.187 RESID 56 (L): H 7.578 7.578 8.014 -0.436 RESID 57 (E): N 121.433 121.433 120.362 1.071 RESID 57 (E): HA 4.041 4.041 3.901 0.140 RESID 57 (E): CA 59.321 59.321 59.542 -0.221 RESID 57 (E): CB 29.229 29.229 29.073 0.156 RESID 57 (E): H 8.614 8.614 8.404 0.210 RESID 58 (K): N 119.832 119.832 117.638 2.194 RESID 58 (K): HA 3.760 3.760 3.927 -0.167 RESID 58 (K): CA 59.273 59.273 57.569 1.704 RESID 58 (K): CB 32.370 32.370 31.749 0.621 RESID 58 (K): H 7.527 7.527 7.514 0.013 RESID 59 (L): N 117.844 117.844 121.880 -4.036 RESID 59 (L): HA 3.912 3.912 3.999 -0.087 RESID 59 (L): CA 57.865 57.865 57.714 0.151 RESID 59 (L): CB 41.382 41.382 41.446 -0.064 RESID 59 (L): H 7.570 7.570 7.555 0.015 RESID 60 (D): N 117.630 117.630 118.616 -0.986 RESID 60 (D): HA 4.273 4.273 4.306 -0.033 RESID 60 (D): CA 57.695 57.695 57.217 0.478 RESID 60 (D): CB 42.074 42.074 40.648 1.426 RESID 60 (D): H 7.849 7.849 8.023 -0.174 RESID 61 (L): N 116.500 116.500 117.606 -1.106 RESID 61 (L): HA 3.924 3.924 4.113 -0.189 RESID 61 (L): CA 57.886 57.886 56.754 1.132 RESID 61 (L): CB 41.825 41.825 41.728 0.097 RESID 61 (L): H 7.484 7.484 7.211 0.273 RESID 62 (V): N 120.681 120.681 119.876 0.805 RESID 62 (V): HA 3.963 3.963 3.917 0.046 RESID 62 (V): CA 66.843 66.843 66.384 0.459 RESID 62 (V): CB 31.954 31.954 31.769 0.185 RESID 62 (V): H 8.682 8.682 7.362 1.320 RESID 63 (I): N 122.448 122.448 119.466 2.982 RESID 63 (I): HA 3.995 3.995 3.842 0.153 RESID 63 (I): CA 63.777 63.777 64.083 -0.306 RESID 63 (I): CB 35.707 35.707 36.366 -0.659 RESID 63 (I): H 8.824 8.824 8.442 0.382 RESID 64 (K): N 118.898 118.898 118.938 -0.040 RESID 64 (K): HA 3.889 3.889 4.113 -0.224 RESID 64 (K): CA 60.416 60.416 59.561 0.855 RESID 64 (K): CB 32.563 32.563 32.264 0.299 RESID 64 (K): H 8.368 8.368 7.915 0.453 RESID 65 (Y): N 121.217 121.217 121.510 -0.293 RESID 65 (Y): HA 4.330 4.330 4.358 -0.028 RESID 65 (Y): CA 61.779 61.779 60.912 0.867 RESID 65 (Y): CB 38.898 38.898 38.810 0.087 RESID 65 (Y): H 8.200 8.200 7.515 0.685 RESID 66 (M): N 116.741 116.741 118.409 -1.668 RESID 66 (M): HA 3.682 3.682 4.013 -0.331 RESID 66 (M): CA 60.444 60.444 59.313 1.131 RESID 66 (M): CB 33.627 33.627 33.235 0.392 RESID 66 (M): H 8.681 8.681 8.934 -0.253 RESID 67 (K): N 119.826 119.826 117.970 1.856 RESID 67 (K): HA 2.637 2.637 3.195 -0.558 RESID 67 (K): CA 59.949 59.949 58.934 1.015 RESID 67 (K): CB 32.596 32.596 31.572 1.024 RESID 67 (K): H 8.563 8.563 8.104 0.459 RESID 68 (R): N 116.343 116.343 118.235 -1.892 RESID 68 (R): HA 3.859 3.859 4.458 -0.599 RESID 68 (R): CA 58.254 58.254 57.961 0.293 RESID 68 (R): CB 29.605 29.605 29.970 -0.365 RESID 68 (R): H 7.117 7.117 7.458 -0.341 RESID 69 (L): N 116.573 116.573 121.374 -4.801 RESID 69 (L): HA 3.847 3.847 4.104 -0.257 RESID 69 (L): CA 56.861 56.861 56.811 0.050 RESID 69 (L): CB 42.950 42.950 42.142 0.808 RESID 69 (L): H 7.360 7.360 7.484 -0.124 RESID 70 (M): N 115.874 115.874 116.993 -1.119 RESID 70 (M): HA 3.823 3.823 3.776 0.047 RESID 70 (M): CA 59.195 59.195 58.566 0.629 RESID 70 (M): CB 32.315 32.315 32.245 0.070 RESID 70 (M): H 8.769 8.769 8.195 0.574 RESID 71 (Q): N 114.286 114.286 117.723 -3.437 RESID 71 (Q): HA 4.416 4.416 3.911 0.505 RESID 71 (Q): CA 56.527 56.527 58.489 -1.962 RESID 71 (Q): CB 27.446 27.446 28.528 -1.082 RESID 71 (Q): H 7.522 7.522 7.657 -0.135 RESID 72 (Q): N 117.645 117.645 116.124 1.521 RESID 72 (Q): HA 4.198 4.198 4.017 0.181 RESID 72 (Q): CA 56.549 56.549 56.882 -0.333 RESID 72 (Q): CB 28.824 28.824 28.585 0.239 RESID 72 (Q): H 7.279 7.279 7.526 -0.247 RESID 73 (S): N 113.600 113.600 115.668 -2.068 RESID 73 (S): HA 4.504 4.504 4.444 0.060 RESID 73 (S): CA 57.600 57.600 57.535 0.065 RESID 73 (S): CB 63.542 63.542 64.360 -0.818 RESID 73 (S): H 7.588 7.588 7.410 0.178 RESID 74 (V): N 121.652 121.652 117.193 4.459 RESID 74 (V): HA 4.136 4.136 4.198 -0.062 RESID 74 (V): CA 62.985 62.985 62.526 0.459 RESID 74 (V): CB 31.797 31.797 32.402 -0.605 RESID 74 (V): H 8.300 8.300 8.339 -0.039 RESID 75 (E): N 120.481 120.481 122.222 -1.741 RESID 75 (E): HA 4.415 4.415 4.388 0.027 RESID 75 (E): CA 56.061 56.061 56.270 -0.208 RESID 75 (E): CB 29.153 29.153 29.838 -0.685 RESID 75 (E): H 8.486 8.486 8.592 -0.106 RESID 76 (S): HA 4.498 4.498 4.244 0.254 RESID 76 (S): CA 59.426 59.426 61.551 -2.125 RESID 76 (S): CB 64.071 64.071 62.954 1.117 RESID 76 (S): H 8.142 8.142 8.934 -0.792 RESID 77 (V): N 122.712 122.712 121.434 1.278 RESID 77 (V): HA 4.036 4.036 3.687 0.349 RESID 77 (V): CA 64.600 64.600 65.971 -1.371 RESID 77 (V): CB 30.843 30.843 31.639 -0.796 RESID 77 (V): H 8.750 8.750 8.005 0.745 RESID 78 (W): N 121.247 121.247 118.824 2.423 RESID 78 (W): HA 4.507 4.507 4.335 0.172 RESID 78 (W): CA 59.753 59.753 60.589 -0.836 RESID 78 (W): CB 29.332 29.332 29.249 0.083 RESID 78 (W): H 7.837 7.837 7.382 0.455 RESID 79 (N): N 119.032 119.032 117.400 1.632 RESID 79 (N): HA 4.382 4.382 4.489 -0.107 RESID 79 (N): CA 57.406 57.406 56.831 0.575 RESID 79 (N): CB 38.813 38.813 38.401 0.412 RESID 79 (N): H 7.856 7.856 7.949 -0.093 RESID 80 (M): N 117.280 117.280 117.758 -0.478 RESID 80 (M): HA 4.383 4.383 4.433 -0.050 RESID 80 (M): CA 58.111 58.111 57.507 0.604 RESID 80 (M): CB 32.350 32.350 31.720 0.630 RESID 80 (M): H 7.765 7.765 8.710 -0.945 RESID 81 (A): N 123.582 123.582 123.439 0.143 RESID 81 (A): HA 4.220 4.220 4.119 0.101 RESID 81 (A): CA 54.997 54.997 55.247 -0.250 RESID 81 (A): CB 17.615 17.615 17.914 -0.299 RESID 81 (A): H 8.019 8.019 7.833 0.186 RESID 82 (F): N 117.853 117.853 119.631 -1.778 RESID 82 (F): HA 4.201 4.201 4.300 -0.099 RESID 82 (F): CA 62.679 62.679 60.650 2.030 RESID 82 (F): CB 38.078 38.078 38.962 -0.884 RESID 82 (F): H 8.455 8.455 8.624 -0.169 RESID 83 (D): N 118.244 118.244 119.680 -1.436 RESID 83 (D): HA 4.250 4.250 3.967 0.283 RESID 83 (D): CA 57.602 57.602 57.625 -0.023 RESID 83 (D): CB 40.117 40.117 40.403 -0.285 RESID 83 (D): H 7.615 7.615 7.892 -0.277 RESID 84 (F): N 120.090 120.090 120.728 -0.638 RESID 84 (F): HA 4.319 4.319 4.241 0.078 RESID 84 (F): CA 61.110 61.110 61.507 -0.397 RESID 84 (F): CB 39.225 39.225 39.620 -0.395 RESID 84 (F): H 7.849 7.849 7.640 0.209 RESID 85 (I): N 122.915 122.915 120.160 2.755 RESID 85 (I): HA 3.372 3.372 3.648 -0.276 RESID 85 (I): CA 65.864 65.864 66.098 -0.234 RESID 85 (I): CB 38.422 38.422 38.038 0.384 RESID 85 (I): H 8.687 8.687 8.686 0.001 RESID 86 (L): N 119.481 119.481 117.696 1.785 RESID 86 (L): HA 3.715 3.715 3.905 -0.190 RESID 86 (L): CA 57.875 57.875 58.365 -0.490 RESID 86 (L): CB 40.602 40.602 40.705 -0.103 RESID 86 (L): H 8.682 8.682 8.257 0.425 RESID 87 (D): N 118.290 118.290 119.148 -0.858 RESID 87 (D): HA 4.255 4.255 4.211 0.044 RESID 87 (D): CA 57.604 57.604 57.004 0.600 RESID 87 (D): CB 40.580 40.580 40.348 0.232 RESID 87 (D): H 8.301 8.301 7.672 0.629 RESID 88 (N): N 115.606 115.606 117.886 -2.280 RESID 88 (N): HA 4.139 4.139 4.360 -0.221 RESID 88 (N): CA 57.067 57.067 56.046 1.021 RESID 88 (N): CB 39.734 39.734 38.927 0.807 RESID 88 (N): H 7.421 7.421 7.886 -0.465 RESID 89 (V): N 120.092 120.092 117.023 3.069 RESID 89 (V): HA 3.421 3.421 3.906 -0.485 RESID 89 (V): CA 66.777 66.777 65.935 0.842 RESID 89 (V): CB 31.592 31.592 30.860 0.732 RESID 89 (V): H 8.367 8.367 7.709 0.658 RESID 90 (Q): N 118.315 118.315 118.767 -0.452 RESID 90 (Q): HA 4.427 4.427 4.123 0.304 RESID 90 (Q): CA 58.918 58.918 58.510 0.408 RESID 90 (Q): CB 28.471 28.471 28.618 -0.147 RESID 90 (Q): H 8.780 8.780 8.168 0.612 RESID 91 (V): N 118.757 118.757 120.866 -2.109 RESID 91 (V): HA 3.720 3.720 3.734 -0.014 RESID 91 (V): CA 66.303 66.303 65.870 0.433 RESID 91 (V): CB 31.641 31.641 31.562 0.079 RESID 91 (V): H 7.640 7.640 7.900 -0.260 RESID 92 (V): N 120.289 120.289 119.598 0.691 RESID 92 (V): HA 3.728 3.728 3.641 0.087 RESID 92 (V): CA 66.270 66.270 66.219 0.051 RESID 92 (V): CB 31.354 31.354 31.833 -0.479 RESID 92 (V): H 7.382 7.382 7.681 -0.299 RESID 93 (L): N 123.817 123.817 116.457 7.360 RESID 93 (L): HA 4.038 4.038 4.304 -0.266 RESID 93 (L): CA 58.777 58.777 57.754 1.023 RESID 93 (L): CB 41.790 41.790 41.289 0.501 RESID 93 (L): H 8.813 8.813 7.383 1.430 RESID 94 (Q): N 119.660 119.660 119.570 0.090 RESID 94 (Q): HA 3.990 3.990 4.283 -0.293 RESID 94 (Q): CA 58.977 58.977 58.569 0.408 RESID 94 (Q): CB 28.270 28.270 28.466 -0.196 RESID 94 (Q): H 8.469 8.469 7.814 0.655 RESID 95 (Q): N 117.593 117.593 117.118 0.475 RESID 95 (Q): HA 4.068 4.068 4.158 -0.090 RESID 95 (Q): CA 57.991 57.991 58.169 -0.177 RESID 95 (Q): CB 28.548 28.548 28.749 -0.201 RESID 95 (Q): H 8.088 8.088 7.698 0.390 RESID 96 (T): N 113.065 113.065 112.306 0.759 RESID 96 (T): HA 4.003 4.003 4.138 -0.135 RESID 96 (T): CA 64.857 64.857 64.043 0.814 RESID 96 (T): CB 69.618 69.618 69.241 0.377 RESID 96 (T): H 7.970 7.970 7.673 0.297 RESID 97 (Y): N 118.178 118.178 118.411 -0.233 RESID 97 (Y): HA 4.717 4.717 4.570 0.147 RESID 97 (Y): CA 58.312 58.312 59.672 -1.360 RESID 97 (Y): CB 40.223 40.223 39.793 0.430 RESID 97 (Y): H 8.438 8.438 8.419 0.019 RESID 98 (G): N 109.735 109.735 104.231 5.504 RESID 98 (G): CA 45.908 45.908 45.022 0.886 RESID 98 (G): H 8.014 8.014 8.097 -0.083 RESID 99 (S): N 114.137 114.137 114.043 0.094 RESID 99 (S): HA 4.642 4.642 4.814 -0.172 RESID 99 (S): CA 57.226 57.226 56.944 0.283 RESID 99 (S): CB 64.294 64.294 64.227 0.067 RESID 99 (S): H 7.666 7.666 7.926 -0.260 RESID 100 (T): N 110.514 110.514 111.834 -1.320 RESID 100 (T): HA 4.424 4.424 4.540 -0.116 RESID 100 (T): CA 60.964 60.964 60.509 0.455 RESID 100 (T): CB 70.303 70.303 71.800 -1.497 RESID 100 (T): H 7.899 7.899 8.063 -0.164 RESID 101 (L): N 124.047 124.047 121.427 2.620 RESID 101 (L): HA 4.313 4.313 4.430 -0.117 RESID 101 (L): CA 54.930 54.930 54.138 0.792 RESID 101 (L): CB 42.501 42.501 43.204 -0.703 RESID 101 (L): H 8.847 8.847 8.473 0.374 RESID 102 (K): N 124.883 124.883 121.574 3.309 RESID 102 (K): HA 4.415 4.415 4.343 0.072 RESID 102 (K): CA 55.588 55.588 55.919 -0.331 RESID 102 (K): CB 32.596 32.596 32.485 0.111 RESID 102 (K): H 8.578 8.578 8.367 0.211 RESID 103 (V): N 122.753 122.753 128.695 -5.942 RESID 103 (V): HA 4.237 4.237 4.496 -0.259 RESID 103 (V): CA 61.956 61.956 61.619 0.337 RESID 103 (V): CB 32.747 32.747 31.368 1.379 RESID 103 (V): H 8.348 8.348 8.699 -0.351 N HA C CA CB H RESID 10 (P): ----- -0.086 ----- 0.404 -0.574 ----- RESID 11 (N): -2.463 -0.161 ----- 0.070 0.228 -0.224 RESID 12 (L): 7.801 -0.619 ----- -0.145 -0.594 0.428 RESID 13 (A): 2.304 -0.611 ----- -0.433 -1.323 -0.115 RESID 14 (G): 1.646 ----- ----- 0.287 ----- 0.202 RESID 15 (A): 3.015 0.269 ----- -0.151 1.611 0.060 RESID 16 (V): 5.788 0.119 ----- -2.583 0.970 -0.032 RESID 17 (E): 4.152 0.117 ----- 2.270 -0.710 0.512 RESID 18 (F): ----- -0.039 ----- 0.701 -0.621 ----- RESID 19 (S): -1.879 -0.158 ----- 0.001 -0.719 0.402 RESID 20 (D): -1.070 -0.050 ----- 0.581 -0.190 -0.526 RESID 21 (V): ----- -0.340 ----- 0.833 -0.025 ----- RESID 22 (K): ----- -0.432 ----- 0.636 0.324 ----- RESID 23 (T): -0.362 -0.296 ----- -0.583 -0.290 -0.097 RESID 24 (L): ----- -0.065 ----- -0.122 0.333 0.299 RESID 25 (L): -1.323 -0.047 ----- -0.646 0.782 0.163 RESID 26 (K): -0.660 -0.016 ----- 0.641 -0.478 0.281 RESID 27 (E): 1.740 -0.277 ----- 0.787 -0.630 0.052 RESID 28 (W): 0.393 -0.013 ----- -1.234 -0.397 -0.206 RESID 29 (I): -1.854 -0.600 ----- -0.063 -0.103 0.497 RESID 30 (T): -6.995 -0.012 ----- -1.935 0.667 -0.010 RESID 31 (T): -3.246 0.357 ----- -1.247 1.426 -0.438 RESID 32 (I): 2.030 0.226 ----- -0.516 -0.990 0.340 RESID 33 (S): 3.424 -0.300 ----- 0.036 -1.910 -0.282 RESID 34 (D): ----- 0.008 ----- 0.194 -0.515 -0.314 RESID 35 (P): ----- -0.297 ----- -0.731 -1.027 ----- RESID 36 (M): 3.089 0.050 ----- -0.851 -2.725 0.958 RESID 37 (E): 4.537 -0.134 ----- 0.759 0.563 0.168 RESID 38 (E): -1.846 -0.062 ----- 0.496 0.470 0.474 RESID 39 (D): -1.759 0.100 ----- 0.081 0.895 -0.731 RESID 40 (I): 0.984 -0.179 ----- 0.615 -0.467 0.466 RESID 41 (L): -1.348 -0.049 ----- 0.661 0.200 1.024 RESID 42 (Q): 0.308 0.089 ----- 0.162 -0.101 -0.425 RESID 43 (V): 5.049 0.016 ----- 0.595 0.192 0.192 RESID 44 (V): 0.559 -0.385 ----- 1.869 0.541 0.820 RESID 45 (R): 1.019 0.072 ----- -0.153 0.300 0.737 RESID 46 (Y): -0.597 0.265 ----- -0.166 0.295 0.212 RESID 47 (C): -2.777 0.026 ----- 0.571 0.034 0.390 RESID 48 (T): -2.013 -0.095 ----- -0.693 -0.773 0.313 RESID 49 (D): 5.496 -0.074 ----- 0.764 -1.222 0.923 RESID 50 (L): ----- 0.001 ----- 0.518 -0.550 ----- RESID 51 (I): 1.301 -0.304 ----- 1.242 0.330 0.104 RESID 52 (E): 4.009 -0.144 ----- 0.928 -0.627 0.543 RESID 53 (E): 0.159 -0.153 ----- 0.037 0.164 0.003 RESID 54 (K): 2.241 -0.304 ----- -0.658 -0.369 0.582 RESID 55 (D): 3.115 0.269 ----- -1.780 -1.522 0.160 RESID 56 (L): 1.529 -0.326 ----- 0.888 -0.187 -0.436 RESID 57 (E): 1.071 0.140 ----- -0.221 0.156 0.210 RESID 58 (K): 2.194 -0.167 ----- 1.704 0.621 0.013 RESID 59 (L): -4.036 -0.087 ----- 0.151 -0.064 0.015 RESID 60 (D): -0.986 -0.033 ----- 0.478 1.426 -0.174 RESID 61 (L): -1.106 -0.189 ----- 1.132 0.097 0.273 RESID 62 (V): 0.805 0.046 ----- 0.459 0.185 1.320 RESID 63 (I): 2.982 0.153 ----- -0.306 -0.659 0.382 RESID 64 (K): -0.040 -0.224 ----- 0.855 0.299 0.453 RESID 65 (Y): -0.293 -0.028 ----- 0.867 0.087 0.685 RESID 66 (M): -1.668 -0.331 ----- 1.131 0.392 -0.253 RESID 67 (K): 1.856 -0.558 ----- 1.015 1.024 0.459 RESID 68 (R): -1.892 -0.599 ----- 0.293 -0.365 -0.341 RESID 69 (L): -4.801 -0.257 ----- 0.050 0.808 -0.124 RESID 70 (M): -1.119 0.047 ----- 0.629 0.070 0.574 RESID 71 (Q): -3.437 0.505 ----- -1.962 -1.082 -0.135 RESID 72 (Q): 1.521 0.181 ----- -0.333 0.239 -0.247 RESID 73 (S): -2.068 0.060 ----- 0.065 -0.818 0.178 RESID 74 (V): 4.459 -0.062 ----- 0.459 -0.605 -0.039 RESID 75 (E): -1.741 0.027 ----- -0.208 -0.685 -0.106 RESID 76 (S): ----- 0.254 ----- -2.125 1.117 -0.792 RESID 77 (V): 1.278 0.349 ----- -1.371 -0.796 0.745 RESID 78 (W): 2.423 0.172 ----- -0.836 0.083 0.455 RESID 79 (N): 1.632 -0.107 ----- 0.575 0.412 -0.093 RESID 80 (M): -0.478 -0.050 ----- 0.604 0.630 -0.945 RESID 81 (A): 0.143 0.101 ----- -0.250 -0.299 0.186 RESID 82 (F): -1.778 -0.099 ----- 2.030 -0.884 -0.169 RESID 83 (D): -1.436 0.283 ----- -0.023 -0.285 -0.277 RESID 84 (F): -0.638 0.078 ----- -0.397 -0.395 0.209 RESID 85 (I): 2.755 -0.276 ----- -0.234 0.384 0.001 RESID 86 (L): 1.785 -0.190 ----- -0.490 -0.103 0.425 RESID 87 (D): -0.858 0.044 ----- 0.600 0.232 0.629 RESID 88 (N): -2.280 -0.221 ----- 1.021 0.807 -0.465 RESID 89 (V): 3.069 -0.485 ----- 0.842 0.732 0.658 RESID 90 (Q): -0.452 0.304 ----- 0.408 -0.147 0.612 RESID 91 (V): -2.109 -0.014 ----- 0.433 0.079 -0.260 RESID 92 (V): 0.691 0.087 ----- 0.051 -0.479 -0.299 RESID 93 (L): 7.360 -0.266 ----- 1.023 0.501 1.430 RESID 94 (Q): 0.090 -0.293 ----- 0.408 -0.196 0.655 RESID 95 (Q): 0.475 -0.090 ----- -0.177 -0.201 0.390 RESID 96 (T): 0.759 -0.135 ----- 0.814 0.377 0.297 RESID 97 (Y): -0.233 0.147 ----- -1.360 0.430 0.019 RESID 98 (G): 5.504 ----- ----- 0.886 ----- -0.083 RESID 99 (S): 0.094 -0.172 ----- 0.283 0.067 -0.260 RESID 100 (T): -1.320 -0.116 ----- 0.455 -1.497 -0.164 RESID 101 (L): 2.620 -0.117 ----- 0.792 -0.703 0.374 RESID 102 (K): 3.309 0.072 ----- -0.331 0.111 0.211 RESID 103 (V): -5.942 -0.259 ----- 0.337 1.379 -0.351 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 86 Average Difference: -0.475 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 97 Average Difference: 0.062 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 95 Average Difference: -0.128 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.741 ppm Count: 93 Average Difference: 0.079 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 89 Average Difference: -0.149 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.604 -2.259 RESID 9 (A): HA 4.549 4.549 5.128 -0.579 RESID 9 (A): CA 50.151 50.151 51.218 -1.067 RESID 9 (A): CB 18.185 18.185 18.979 -0.794 RESID 9 (A): H 7.992 7.992 8.869 -0.877 RESID 10 (P): HA 4.299 4.299 4.285 0.014 RESID 10 (P): CA 62.937 62.937 63.406 -0.469 RESID 10 (P): CB 31.902 31.902 32.031 -0.129 RESID 11 (N): N 117.877 117.877 113.799 4.078 RESID 11 (N): HA 4.646 4.646 4.456 0.190 RESID 11 (N): CA 53.077 53.077 53.748 -0.671 RESID 11 (N): CB 38.590 38.590 37.417 1.173 RESID 11 (N): H 8.467 8.467 8.745 -0.278 RESID 12 (L): N 122.874 122.874 116.135 6.739 RESID 12 (L): HA 4.290 4.290 4.489 -0.199 RESID 12 (L): CA 55.170 55.170 55.707 -0.537 RESID 12 (L): CB 42.131 42.131 42.828 -0.697 RESID 12 (L): H 8.196 8.196 7.885 0.311 RESID 13 (A): N 123.854 123.854 122.083 1.771 RESID 13 (A): HA 4.243 4.243 4.687 -0.444 RESID 13 (A): CA 52.672 52.672 51.661 1.011 RESID 13 (A): CB 18.923 18.923 20.893 -1.970 RESID 13 (A): H 8.214 8.214 7.506 0.708 RESID 14 (G): N 107.993 107.993 107.347 0.646 RESID 14 (G): CA 44.989 44.989 44.682 0.307 RESID 14 (G): H 8.246 8.246 8.673 -0.427 RESID 15 (A): N 123.594 123.594 121.570 2.024 RESID 15 (A): HA 4.330 4.330 4.152 0.178 RESID 15 (A): CA 52.147 52.147 52.139 0.008 RESID 15 (A): CB 18.941 18.941 17.665 1.276 RESID 15 (A): H 8.017 8.017 7.989 0.028 RESID 16 (V): N 119.010 119.010 111.305 7.705 RESID 16 (V): HA 4.036 4.036 3.844 0.192 RESID 16 (V): CA 62.127 62.127 63.666 -1.539 RESID 16 (V): CB 32.727 32.727 31.769 0.958 RESID 16 (V): H 8.060 8.060 7.932 0.128 RESID 17 (E): N 124.211 124.211 119.036 5.175 RESID 17 (E): HA 4.429 4.429 4.263 0.166 RESID 17 (E): CA 57.429 57.429 55.599 1.830 RESID 17 (E): CB 29.421 29.421 30.121 -0.700 RESID 17 (E): H 8.436 8.436 7.666 0.770 RESID 18 (F): HA 4.291 4.291 4.155 0.136 RESID 18 (F): CA 60.955 60.955 61.393 -0.438 RESID 18 (F): CB 38.464 38.464 39.176 -0.712 RESID 19 (S): N 112.147 112.147 113.788 -1.641 RESID 19 (S): HA 3.659 3.659 3.900 -0.241 RESID 19 (S): CA 61.576 61.576 61.407 0.169 RESID 19 (S): CB 61.649 61.649 62.324 -0.675 RESID 19 (S): H 8.871 8.871 8.322 0.549 RESID 20 (D): N 120.916 120.916 121.377 -0.461 RESID 20 (D): HA 4.492 4.492 4.517 -0.025 RESID 20 (D): CA 56.696 56.696 56.398 0.298 RESID 20 (D): CB 40.543 40.543 40.698 -0.155 RESID 20 (D): H 7.019 7.019 7.681 -0.662 RESID 21 (V): HA 3.224 3.224 3.606 -0.382 RESID 21 (V): CA 66.801 66.801 65.432 1.369 RESID 21 (V): CB 31.741 31.741 31.538 0.203 RESID 22 (K): HA 3.435 3.435 3.847 -0.412 RESID 22 (K): CA 60.282 60.282 59.360 0.922 RESID 22 (K): CB 31.283 31.283 31.021 0.262 RESID 23 (T): N 116.224 116.224 117.723 -1.499 RESID 23 (T): HA 3.796 3.796 4.052 -0.256 RESID 23 (T): CA 66.591 66.591 66.958 -0.367 RESID 23 (T): CB 68.361 68.361 68.892 -0.531 RESID 23 (T): H 7.391 7.391 7.309 0.082 RESID 24 (L): HA 4.022 4.022 4.290 -0.268 RESID 24 (L): CA 57.911 57.911 58.320 -0.409 RESID 24 (L): CB 42.110 42.110 41.179 0.931 RESID 24 (L): H 7.699 7.699 7.609 0.090 RESID 25 (L): N 118.389 118.389 119.047 -0.658 RESID 25 (L): HA 4.135 4.135 4.257 -0.122 RESID 25 (L): CA 57.864 57.864 57.541 0.323 RESID 25 (L): CB 42.653 42.653 41.689 0.964 RESID 25 (L): H 8.331 8.331 7.536 0.795 RESID 26 (K): N 118.433 118.433 120.004 -1.571 RESID 26 (K): HA 3.833 3.833 4.004 -0.171 RESID 26 (K): CA 60.095 60.095 59.106 0.989 RESID 26 (K): CB 31.623 31.623 32.427 -0.804 RESID 26 (K): H 8.464 8.464 8.066 0.398 RESID 27 (E): N 120.838 120.838 119.435 1.403 RESID 27 (E): HA 3.945 3.945 4.275 -0.330 RESID 27 (E): CA 59.509 59.509 58.364 1.145 RESID 27 (E): CB 29.199 29.199 29.295 -0.096 RESID 27 (E): H 8.246 8.246 8.737 -0.491 RESID 28 (W): N 122.200 122.200 121.744 0.456 RESID 28 (W): HA 4.597 4.597 4.566 0.031 RESID 28 (W): CA 59.443 59.443 60.721 -1.278 RESID 28 (W): CB 29.083 29.083 29.589 -0.506 RESID 28 (W): H 8.143 8.143 8.132 0.011 RESID 29 (I): N 114.954 114.954 116.988 -2.034 RESID 29 (I): HA 2.742 2.742 3.582 -0.840 RESID 29 (I): CA 62.759 62.759 62.964 -0.205 RESID 29 (I): CB 37.992 37.992 38.583 -0.591 RESID 29 (I): H 7.999 7.999 7.114 0.885 RESID 30 (T): N 106.869 106.869 113.558 -6.689 RESID 30 (T): HA 4.117 4.117 4.115 0.002 RESID 30 (T): CA 63.447 63.447 65.099 -1.652 RESID 30 (T): CB 70.045 70.045 69.273 0.772 RESID 30 (T): H 7.622 7.622 7.807 -0.185 RESID 31 (T): N 111.890 111.890 114.510 -2.620 RESID 31 (T): HA 4.503 4.503 4.147 0.356 RESID 31 (T): CA 63.231 63.231 64.343 -1.112 RESID 31 (T): CB 70.556 70.556 69.185 1.371 RESID 31 (T): H 7.588 7.588 7.966 -0.378 RESID 32 (I): N 123.663 123.663 120.985 2.678 RESID 32 (I): HA 4.499 4.499 4.260 0.239 RESID 32 (I): CA 59.426 59.426 60.064 -0.638 RESID 32 (I): CB 37.378 37.378 38.108 -0.730 RESID 32 (I): H 7.929 7.929 7.473 0.456 RESID 33 (S): N 119.544 119.544 117.813 1.731 RESID 33 (S): HA 4.523 4.523 4.751 -0.228 RESID 33 (S): CA 59.189 59.189 58.948 0.241 RESID 33 (S): CB 63.838 63.838 65.435 -1.597 RESID 33 (S): H 8.418 8.418 8.604 -0.186 RESID 34 (D): HA 4.821 4.821 4.925 -0.104 RESID 34 (D): CA 51.168 51.168 52.715 -1.547 RESID 34 (D): CB 41.139 41.139 42.105 -0.966 RESID 34 (D): H 7.730 7.730 8.207 -0.477 RESID 35 (P): HA 4.167 4.167 4.451 -0.284 RESID 35 (P): CA 62.085 62.085 62.746 -0.661 RESID 35 (P): CB 31.767 31.767 32.665 -0.898 RESID 36 (M): N 121.309 121.309 118.686 2.623 RESID 36 (M): HA 4.565 4.565 4.567 -0.002 RESID 36 (M): CA 53.867 53.867 53.811 0.056 RESID 36 (M): CB 32.411 32.411 34.685 -2.274 RESID 36 (M): H 9.165 9.165 8.461 0.704 RESID 37 (E): N 125.284 125.284 122.164 3.120 RESID 37 (E): HA 3.744 3.744 3.840 -0.096 RESID 37 (E): CA 60.307 60.307 59.590 0.717 RESID 37 (E): CB 29.448 29.448 28.875 0.573 RESID 37 (E): H 9.034 9.034 8.864 0.170 RESID 38 (E): N 116.000 116.000 117.751 -1.751 RESID 38 (E): HA 4.003 4.003 4.093 -0.090 RESID 38 (E): CA 59.588 59.588 59.014 0.574 RESID 38 (E): CB 29.280 29.280 28.837 0.443 RESID 38 (E): H 9.356 9.356 8.821 0.535 RESID 39 (D): N 118.974 118.974 120.679 -1.705 RESID 39 (D): HA 4.493 4.493 4.478 0.015 RESID 39 (D): CA 57.231 57.231 57.583 -0.352 RESID 39 (D): CB 41.226 41.226 40.528 0.698 RESID 39 (D): H 7.169 7.169 8.148 -0.979 RESID 40 (I): N 120.269 120.269 118.736 1.533 RESID 40 (I): HA 3.845 3.845 4.031 -0.186 RESID 40 (I): CA 65.345 65.345 64.581 0.764 RESID 40 (I): CB 37.500 37.500 38.108 -0.608 RESID 40 (I): H 7.766 7.766 7.297 0.469 RESID 41 (L): N 118.715 118.715 119.453 -0.738 RESID 41 (L): HA 4.131 4.131 4.218 -0.087 RESID 41 (L): CA 57.835 57.835 57.627 0.208 RESID 41 (L): CB 40.819 40.819 40.690 0.129 RESID 41 (L): H 8.726 8.726 7.206 1.520 RESID 42 (Q): N 119.539 119.539 118.859 0.680 RESID 42 (Q): HA 4.177 4.177 4.088 0.089 RESID 42 (Q): CA 59.241 59.241 58.771 0.470 RESID 42 (Q): CB 28.518 28.518 28.427 0.091 RESID 42 (Q): H 7.768 7.768 8.075 -0.307 RESID 43 (V): N 121.194 121.194 115.723 5.471 RESID 43 (V): HA 3.787 3.787 3.705 0.082 RESID 43 (V): CA 66.760 66.760 65.815 0.945 RESID 43 (V): CB 31.423 31.423 31.146 0.277 RESID 43 (V): H 7.712 7.712 7.386 0.326 RESID 44 (V): N 120.876 120.876 119.663 1.213 RESID 44 (V): HA 3.422 3.422 3.845 -0.423 RESID 44 (V): CA 67.910 67.910 66.047 1.863 RESID 44 (V): CB 31.392 31.392 31.116 0.276 RESID 44 (V): H 8.232 8.232 7.462 0.770 RESID 45 (R): N 120.934 120.934 121.078 -0.144 RESID 45 (R): HA 4.148 4.148 4.135 0.013 RESID 45 (R): CA 58.593 58.593 58.602 -0.009 RESID 45 (R): CB 29.608 29.608 29.649 -0.041 RESID 45 (R): H 8.489 8.489 7.745 0.744 RESID 46 (Y): N 120.548 120.548 120.549 -0.001 RESID 46 (Y): HA 4.547 4.547 4.182 0.365 RESID 46 (Y): CA 60.926 60.926 61.343 -0.417 RESID 46 (Y): CB 38.447 38.447 37.944 0.503 RESID 46 (Y): H 7.870 7.870 7.982 -0.112 RESID 47 (C): N 115.132 115.132 116.756 -1.624 RESID 47 (C): HA 3.738 3.738 3.790 -0.052 RESID 47 (C): CA 64.313 64.313 63.042 1.271 RESID 47 (C): CB 27.744 27.744 27.904 -0.160 RESID 47 (C): H 8.109 8.109 7.670 0.439 RESID 48 (T): N 114.153 114.153 116.677 -2.524 RESID 48 (T): HA 3.877 3.877 3.921 -0.044 RESID 48 (T): CA 66.755 66.755 66.402 0.353 RESID 48 (T): CB 67.593 67.593 67.612 -0.019 RESID 48 (T): H 8.776 8.776 7.705 1.071 RESID 49 (D): N 126.528 126.528 121.137 5.391 RESID 49 (D): HA 4.425 4.425 4.301 0.124 RESID 49 (D): CA 57.688 57.688 57.312 0.376 RESID 49 (D): CB 39.249 39.249 40.878 -1.629 RESID 49 (D): H 8.697 8.697 7.987 0.710 RESID 50 (L): HA 3.924 3.924 3.895 0.029 RESID 50 (L): CA 58.157 58.157 57.439 0.718 RESID 50 (L): CB 41.408 41.408 42.039 -0.631 RESID 51 (I): N 118.832 118.832 117.438 1.394 RESID 51 (I): HA 3.417 3.417 3.735 -0.318 RESID 51 (I): CA 66.261 66.261 64.879 1.382 RESID 51 (I): CB 37.691 37.691 37.356 0.335 RESID 51 (I): H 7.639 7.639 7.519 0.120 RESID 52 (E): N 123.247 123.247 117.750 5.497 RESID 52 (E): HA 4.001 4.001 4.158 -0.157 RESID 52 (E): CA 59.592 59.592 58.488 1.104 RESID 52 (E): CB 29.068 29.068 29.714 -0.646 RESID 52 (E): H 8.506 8.506 7.796 0.710 RESID 53 (E): N 116.384 116.384 115.525 0.859 RESID 53 (E): HA 4.294 4.294 4.445 -0.151 RESID 53 (E): CA 55.907 55.907 55.899 0.008 RESID 53 (E): CB 29.710 29.710 29.941 -0.231 RESID 53 (E): H 7.716 7.716 7.891 -0.175 RESID 54 (K): N 116.934 116.934 114.396 2.538 RESID 54 (K): HA 3.662 3.662 3.952 -0.290 RESID 54 (K): CA 57.278 57.278 57.966 -0.688 RESID 54 (K): CB 29.785 29.785 30.097 -0.312 RESID 54 (K): H 8.089 8.089 7.445 0.644 RESID 55 (D): N 122.549 122.549 119.241 3.308 RESID 55 (D): HA 5.058 5.058 4.786 0.272 RESID 55 (D): CA 51.306 51.306 53.496 -2.190 RESID 55 (D): CB 38.856 38.856 40.534 -1.678 RESID 55 (D): H 8.497 8.497 8.052 0.445 RESID 56 (L): N 119.627 119.627 116.552 3.075 RESID 56 (L): HA 3.901 3.901 4.356 -0.455 RESID 56 (L): CA 56.528 56.528 55.227 1.302 RESID 56 (L): CB 40.034 40.034 40.429 -0.395 RESID 56 (L): H 7.578 7.578 8.009 -0.431 RESID 57 (E): N 121.433 121.433 121.213 0.220 RESID 57 (E): HA 4.041 4.041 3.900 0.141 RESID 57 (E): CA 59.321 59.321 59.841 -0.520 RESID 57 (E): CB 29.229 29.229 28.802 0.427 RESID 57 (E): H 8.614 8.614 8.584 0.030 RESID 58 (K): N 119.832 119.832 117.542 2.290 RESID 58 (K): HA 3.760 3.760 4.018 -0.258 RESID 58 (K): CA 59.273 59.273 58.766 0.507 RESID 58 (K): CB 32.370 32.370 32.291 0.079 RESID 58 (K): H 7.527 7.527 7.806 -0.279 RESID 59 (L): N 117.844 117.844 121.254 -3.410 RESID 59 (L): HA 3.912 3.912 4.053 -0.141 RESID 59 (L): CA 57.865 57.865 57.843 0.022 RESID 59 (L): CB 41.382 41.382 41.628 -0.246 RESID 59 (L): H 7.570 7.570 7.607 -0.037 RESID 60 (D): N 117.630 117.630 118.402 -0.772 RESID 60 (D): HA 4.273 4.273 4.280 -0.007 RESID 60 (D): CA 57.695 57.695 57.539 0.156 RESID 60 (D): CB 42.074 42.074 41.059 1.016 RESID 60 (D): H 7.849 7.849 8.207 -0.358 RESID 61 (L): N 116.500 116.500 118.505 -2.005 RESID 61 (L): HA 3.924 3.924 4.195 -0.271 RESID 61 (L): CA 57.886 57.886 56.857 1.029 RESID 61 (L): CB 41.825 41.825 41.834 -0.009 RESID 61 (L): H 7.484 7.484 7.380 0.104 RESID 62 (V): N 120.681 120.681 119.672 1.009 RESID 62 (V): HA 3.963 3.963 3.831 0.132 RESID 62 (V): CA 66.843 66.843 66.909 -0.066 RESID 62 (V): CB 31.954 31.954 31.593 0.361 RESID 62 (V): H 8.682 8.682 7.650 1.032 RESID 63 (I): N 122.448 122.448 119.315 3.133 RESID 63 (I): HA 3.995 3.995 3.973 0.022 RESID 63 (I): CA 63.777 63.777 64.586 -0.809 RESID 63 (I): CB 35.707 35.707 36.718 -1.011 RESID 63 (I): H 8.824 8.824 7.805 1.019 RESID 64 (K): N 118.898 118.898 119.733 -0.835 RESID 64 (K): HA 3.889 3.889 4.153 -0.264 RESID 64 (K): CA 60.416 60.416 59.505 0.911 RESID 64 (K): CB 32.563 32.563 32.207 0.356 RESID 64 (K): H 8.368 8.368 7.562 0.806 RESID 65 (Y): N 121.217 121.217 121.419 -0.202 RESID 65 (Y): HA 4.330 4.330 4.372 -0.042 RESID 65 (Y): CA 61.779 61.779 61.100 0.679 RESID 65 (Y): CB 38.898 38.898 39.041 -0.143 RESID 65 (Y): H 8.200 8.200 7.818 0.382 RESID 66 (M): N 116.741 116.741 118.372 -1.631 RESID 66 (M): HA 3.682 3.682 4.079 -0.397 RESID 66 (M): CA 60.444 60.444 59.348 1.096 RESID 66 (M): CB 33.627 33.627 33.436 0.191 RESID 66 (M): H 8.681 8.681 8.666 0.015 RESID 67 (K): N 119.826 119.826 118.625 1.201 RESID 67 (K): HA 2.637 2.637 3.129 -0.492 RESID 67 (K): CA 59.949 59.949 59.118 0.831 RESID 67 (K): CB 32.596 32.596 31.974 0.622 RESID 67 (K): H 8.563 8.563 8.419 0.144 RESID 68 (R): N 116.343 116.343 117.871 -1.528 RESID 68 (R): HA 3.859 3.859 4.432 -0.573 RESID 68 (R): CA 58.254 58.254 57.955 0.299 RESID 68 (R): CB 29.605 29.605 29.861 -0.256 RESID 68 (R): H 7.117 7.117 7.402 -0.285 RESID 69 (L): N 116.573 116.573 121.132 -4.559 RESID 69 (L): HA 3.847 3.847 3.883 -0.036 RESID 69 (L): CA 56.861 56.861 57.104 -0.243 RESID 69 (L): CB 42.950 42.950 41.925 1.025 RESID 69 (L): H 7.360 7.360 7.245 0.115 RESID 70 (M): N 115.874 115.874 116.486 -0.612 RESID 70 (M): HA 3.823 3.823 3.876 -0.053 RESID 70 (M): CA 59.195 59.195 57.453 1.742 RESID 70 (M): CB 32.315 32.315 32.119 0.196 RESID 70 (M): H 8.769 8.769 8.004 0.765 RESID 71 (Q): N 114.286 114.286 117.107 -2.821 RESID 71 (Q): HA 4.416 4.416 3.889 0.527 RESID 71 (Q): CA 56.527 56.527 58.480 -1.953 RESID 71 (Q): CB 27.446 27.446 28.696 -1.250 RESID 71 (Q): H 7.522 7.522 7.677 -0.155 RESID 72 (Q): N 117.645 117.645 116.840 0.805 RESID 72 (Q): HA 4.198 4.198 4.032 0.166 RESID 72 (Q): CA 56.549 56.549 56.795 -0.246 RESID 72 (Q): CB 28.824 28.824 28.496 0.328 RESID 72 (Q): H 7.279 7.279 7.530 -0.251 RESID 73 (S): N 113.600 113.600 116.011 -2.411 RESID 73 (S): HA 4.504 4.504 4.264 0.240 RESID 73 (S): CA 57.600 57.600 58.513 -0.913 RESID 73 (S): CB 63.542 63.542 63.888 -0.346 RESID 73 (S): H 7.588 7.588 7.280 0.308 RESID 74 (V): N 121.652 121.652 118.433 3.219 RESID 74 (V): HA 4.136 4.136 4.170 -0.034 RESID 74 (V): CA 62.985 62.985 62.998 -0.013 RESID 74 (V): CB 31.797 31.797 32.408 -0.611 RESID 74 (V): H 8.300 8.300 8.178 0.121 RESID 75 (E): N 120.481 120.481 122.271 -1.790 RESID 75 (E): HA 4.415 4.415 4.351 0.064 RESID 75 (E): CA 56.061 56.061 56.976 -0.915 RESID 75 (E): CB 29.153 29.153 29.779 -0.626 RESID 75 (E): H 8.486 8.486 8.394 0.092 RESID 76 (S): HA 4.498 4.498 4.180 0.318 RESID 76 (S): CA 59.426 59.426 61.075 -1.649 RESID 76 (S): CB 64.071 64.071 63.160 0.911 RESID 76 (S): H 8.142 8.142 8.894 -0.752 RESID 77 (V): N 122.712 122.712 121.473 1.239 RESID 77 (V): HA 4.036 4.036 3.811 0.225 RESID 77 (V): CA 64.600 64.600 64.546 0.054 RESID 77 (V): CB 30.843 30.843 31.080 -0.237 RESID 77 (V): H 8.750 8.750 7.964 0.786 RESID 78 (W): N 121.247 121.247 120.274 0.973 RESID 78 (W): HA 4.507 4.507 4.358 0.149 RESID 78 (W): CA 59.753 59.753 60.821 -1.068 RESID 78 (W): CB 29.332 29.332 29.411 -0.079 RESID 78 (W): H 7.837 7.837 7.563 0.274 RESID 79 (N): N 119.032 119.032 117.754 1.278 RESID 79 (N): HA 4.382 4.382 4.601 -0.219 RESID 79 (N): CA 57.406 57.406 56.701 0.705 RESID 79 (N): CB 38.813 38.813 38.599 0.214 RESID 79 (N): H 7.856 7.856 8.036 -0.180 RESID 80 (M): N 117.280 117.280 119.029 -1.749 RESID 80 (M): HA 4.383 4.383 4.351 0.032 RESID 80 (M): CA 58.111 58.111 59.189 -1.078 RESID 80 (M): CB 32.350 32.350 32.738 -0.388 RESID 80 (M): H 7.765 7.765 8.480 -0.715 RESID 81 (A): N 123.582 123.582 122.788 0.794 RESID 81 (A): HA 4.220 4.220 4.137 0.083 RESID 81 (A): CA 54.997 54.997 55.218 -0.221 RESID 81 (A): CB 17.615 17.615 18.018 -0.403 RESID 81 (A): H 8.019 8.019 7.911 0.108 RESID 82 (F): N 117.853 117.853 118.908 -1.055 RESID 82 (F): HA 4.201 4.201 4.259 -0.058 RESID 82 (F): CA 62.679 62.679 61.383 1.296 RESID 82 (F): CB 38.078 38.078 39.058 -0.980 RESID 82 (F): H 8.455 8.455 8.312 0.143 RESID 83 (D): N 118.244 118.244 119.387 -1.143 RESID 83 (D): HA 4.250 4.250 4.189 0.061 RESID 83 (D): CA 57.602 57.602 57.702 -0.100 RESID 83 (D): CB 40.117 40.117 40.245 -0.128 RESID 83 (D): H 7.615 7.615 8.043 -0.428 RESID 84 (F): N 120.090 120.090 120.139 -0.049 RESID 84 (F): HA 4.319 4.319 4.295 0.024 RESID 84 (F): CA 61.110 61.110 61.010 0.100 RESID 84 (F): CB 39.225 39.225 39.400 -0.175 RESID 84 (F): H 7.849 7.849 7.416 0.433 RESID 85 (I): N 122.915 122.915 120.366 2.549 RESID 85 (I): HA 3.372 3.372 3.564 -0.192 RESID 85 (I): CA 65.864 65.864 65.891 -0.027 RESID 85 (I): CB 38.422 38.422 38.016 0.406 RESID 85 (I): H 8.687 8.687 8.644 0.043 RESID 86 (L): N 119.481 119.481 117.464 2.017 RESID 86 (L): HA 3.715 3.715 3.811 -0.096 RESID 86 (L): CA 57.875 57.875 58.477 -0.602 RESID 86 (L): CB 40.602 40.602 40.450 0.152 RESID 86 (L): H 8.682 8.682 8.097 0.585 RESID 87 (D): N 118.290 118.290 118.038 0.252 RESID 87 (D): HA 4.255 4.255 4.296 -0.041 RESID 87 (D): CA 57.604 57.604 56.713 0.891 RESID 87 (D): CB 40.580 40.580 40.432 0.148 RESID 87 (D): H 8.301 8.301 7.713 0.588 RESID 88 (N): N 115.606 115.606 117.908 -2.302 RESID 88 (N): HA 4.139 4.139 4.377 -0.238 RESID 88 (N): CA 57.067 57.067 55.979 1.088 RESID 88 (N): CB 39.734 39.734 39.061 0.673 RESID 88 (N): H 7.421 7.421 7.513 -0.092 RESID 89 (V): N 120.092 120.092 117.931 2.161 RESID 89 (V): HA 3.421 3.421 3.775 -0.354 RESID 89 (V): CA 66.777 66.777 66.151 0.626 RESID 89 (V): CB 31.592 31.592 31.566 0.026 RESID 89 (V): H 8.367 8.367 8.165 0.202 RESID 90 (Q): N 118.315 118.315 118.381 -0.066 RESID 90 (Q): HA 4.427 4.427 4.165 0.262 RESID 90 (Q): CA 58.918 58.918 57.825 1.093 RESID 90 (Q): CB 28.471 28.471 28.277 0.194 RESID 90 (Q): H 8.780 8.780 7.959 0.821 RESID 91 (V): N 118.757 118.757 120.500 -1.743 RESID 91 (V): HA 3.720 3.720 3.737 -0.017 RESID 91 (V): CA 66.303 66.303 65.951 0.352 RESID 91 (V): CB 31.641 31.641 31.943 -0.302 RESID 91 (V): H 7.640 7.640 7.462 0.178 RESID 92 (V): N 120.289 120.289 120.280 0.009 RESID 92 (V): HA 3.728 3.728 3.716 0.012 RESID 92 (V): CA 66.270 66.270 66.195 0.075 RESID 92 (V): CB 31.354 31.354 31.733 -0.379 RESID 92 (V): H 7.382 7.382 7.980 -0.598 RESID 93 (L): N 123.817 123.817 116.787 7.030 RESID 93 (L): HA 4.038 4.038 4.314 -0.276 RESID 93 (L): CA 58.777 58.777 57.884 0.893 RESID 93 (L): CB 41.790 41.790 41.341 0.449 RESID 93 (L): H 8.813 8.813 7.411 1.402 RESID 94 (Q): N 119.660 119.660 119.434 0.226 RESID 94 (Q): HA 3.990 3.990 4.286 -0.296 RESID 94 (Q): CA 58.977 58.977 58.505 0.472 RESID 94 (Q): CB 28.270 28.270 28.449 -0.179 RESID 94 (Q): H 8.469 8.469 7.757 0.712 RESID 95 (Q): N 117.593 117.593 116.238 1.355 RESID 95 (Q): HA 4.068 4.068 4.155 -0.087 RESID 95 (Q): CA 57.991 57.991 57.964 0.027 RESID 95 (Q): CB 28.548 28.548 28.781 -0.233 RESID 95 (Q): H 8.088 8.088 7.629 0.459 RESID 96 (T): N 113.065 113.065 112.818 0.247 RESID 96 (T): HA 4.003 4.003 4.171 -0.168 RESID 96 (T): CA 64.857 64.857 64.027 0.830 RESID 96 (T): CB 69.618 69.618 69.516 0.101 RESID 96 (T): H 7.970 7.970 7.616 0.354 RESID 97 (Y): N 118.178 118.178 119.119 -0.941 RESID 97 (Y): HA 4.717 4.717 4.548 0.169 RESID 97 (Y): CA 58.312 58.312 60.114 -1.802 RESID 97 (Y): CB 40.223 40.223 39.435 0.788 RESID 97 (Y): H 8.438 8.438 8.387 0.051 RESID 98 (G): N 109.735 109.735 104.556 5.179 RESID 98 (G): CA 45.908 45.908 44.978 0.930 RESID 98 (G): H 8.014 8.014 7.723 0.291 RESID 99 (S): N 114.137 114.137 115.379 -1.242 RESID 99 (S): HA 4.642 4.642 4.764 -0.122 RESID 99 (S): CA 57.226 57.226 56.769 0.457 RESID 99 (S): CB 64.294 64.294 64.329 -0.035 RESID 99 (S): H 7.666 7.666 8.068 -0.402 RESID 100 (T): N 110.514 110.514 111.838 -1.324 RESID 100 (T): HA 4.424 4.424 4.572 -0.148 RESID 100 (T): CA 60.964 60.964 60.462 0.502 RESID 100 (T): CB 70.303 70.303 70.894 -0.591 RESID 100 (T): H 7.899 7.899 8.109 -0.210 RESID 101 (L): N 124.047 124.047 118.350 5.697 RESID 101 (L): HA 4.313 4.313 4.636 -0.323 RESID 101 (L): CA 54.930 54.930 54.049 0.881 RESID 101 (L): CB 42.501 42.501 44.034 -1.533 RESID 101 (L): H 8.847 8.847 8.066 0.781 RESID 102 (K): N 124.883 124.883 122.711 2.172 RESID 102 (K): HA 4.415 4.415 4.289 0.126 RESID 102 (K): CA 55.588 55.588 56.065 -0.477 RESID 102 (K): CB 32.596 32.596 32.665 -0.069 RESID 102 (K): H 8.578 8.578 8.476 0.102 RESID 103 (V): N 122.753 122.753 128.091 -5.338 RESID 103 (V): HA 4.237 4.237 4.386 -0.149 RESID 103 (V): CA 61.956 61.956 61.401 0.555 RESID 103 (V): CB 32.747 32.747 31.353 1.394 RESID 103 (V): H 8.348 8.348 8.631 -0.283 N HA C CA CB H RESID 10 (P): ----- 0.014 ----- -0.469 -0.129 ----- RESID 11 (N): 4.078 0.190 ----- -0.671 1.173 -0.278 RESID 12 (L): 6.739 -0.199 ----- -0.537 -0.697 0.311 RESID 13 (A): 1.771 -0.444 ----- 1.011 -1.970 0.708 RESID 14 (G): 0.646 ----- ----- 0.307 ----- -0.427 RESID 15 (A): 2.024 0.178 ----- 0.008 1.276 0.028 RESID 16 (V): 7.705 0.192 ----- -1.539 0.958 0.128 RESID 17 (E): 5.175 0.166 ----- 1.830 -0.700 0.770 RESID 18 (F): ----- 0.136 ----- -0.438 -0.712 ----- RESID 19 (S): -1.641 -0.241 ----- 0.169 -0.675 0.549 RESID 20 (D): -0.461 -0.025 ----- 0.298 -0.155 -0.662 RESID 21 (V): ----- -0.382 ----- 1.369 0.203 ----- RESID 22 (K): ----- -0.412 ----- 0.922 0.262 ----- RESID 23 (T): -1.499 -0.256 ----- -0.367 -0.531 0.082 RESID 24 (L): ----- -0.268 ----- -0.409 0.931 0.090 RESID 25 (L): -0.658 -0.122 ----- 0.323 0.964 0.795 RESID 26 (K): -1.571 -0.171 ----- 0.989 -0.804 0.398 RESID 27 (E): 1.403 -0.330 ----- 1.145 -0.096 -0.491 RESID 28 (W): 0.456 0.031 ----- -1.278 -0.506 0.011 RESID 29 (I): -2.034 -0.840 ----- -0.205 -0.591 0.885 RESID 30 (T): -6.689 0.002 ----- -1.652 0.772 -0.185 RESID 31 (T): -2.620 0.356 ----- -1.112 1.371 -0.378 RESID 32 (I): 2.678 0.239 ----- -0.638 -0.730 0.456 RESID 33 (S): 1.731 -0.228 ----- 0.241 -1.597 -0.186 RESID 34 (D): ----- -0.104 ----- -1.547 -0.966 -0.477 RESID 35 (P): ----- -0.284 ----- -0.661 -0.898 ----- RESID 36 (M): 2.623 -0.002 ----- 0.056 -2.274 0.704 RESID 37 (E): 3.120 -0.096 ----- 0.717 0.573 0.170 RESID 38 (E): -1.751 -0.090 ----- 0.574 0.443 0.535 RESID 39 (D): -1.705 0.015 ----- -0.352 0.698 -0.979 RESID 40 (I): 1.533 -0.186 ----- 0.764 -0.608 0.469 RESID 41 (L): -0.738 -0.087 ----- 0.208 0.129 1.520 RESID 42 (Q): 0.680 0.089 ----- 0.470 0.091 -0.307 RESID 43 (V): 5.471 0.082 ----- 0.945 0.277 0.326 RESID 44 (V): 1.213 -0.423 ----- 1.863 0.276 0.770 RESID 45 (R): -0.144 0.013 ----- -0.009 -0.041 0.744 RESID 46 (Y): -0.001 0.365 ----- -0.417 0.503 -0.112 RESID 47 (C): -1.624 -0.052 ----- 1.271 -0.160 0.439 RESID 48 (T): -2.524 -0.044 ----- 0.353 -0.019 1.071 RESID 49 (D): 5.391 0.124 ----- 0.376 -1.629 0.710 RESID 50 (L): ----- 0.029 ----- 0.718 -0.631 ----- RESID 51 (I): 1.394 -0.318 ----- 1.382 0.335 0.120 RESID 52 (E): 5.497 -0.157 ----- 1.104 -0.646 0.710 RESID 53 (E): 0.859 -0.151 ----- 0.008 -0.231 -0.175 RESID 54 (K): 2.538 -0.290 ----- -0.688 -0.312 0.644 RESID 55 (D): 3.308 0.272 ----- -2.190 -1.678 0.445 RESID 56 (L): 3.075 -0.455 ----- 1.302 -0.395 -0.431 RESID 57 (E): 0.220 0.141 ----- -0.520 0.427 0.030 RESID 58 (K): 2.290 -0.258 ----- 0.507 0.079 -0.279 RESID 59 (L): -3.410 -0.141 ----- 0.022 -0.246 -0.037 RESID 60 (D): -0.772 -0.007 ----- 0.156 1.016 -0.358 RESID 61 (L): -2.005 -0.271 ----- 1.029 -0.009 0.104 RESID 62 (V): 1.009 0.132 ----- -0.066 0.361 1.032 RESID 63 (I): 3.133 0.022 ----- -0.809 -1.011 1.019 RESID 64 (K): -0.835 -0.264 ----- 0.911 0.356 0.806 RESID 65 (Y): -0.202 -0.042 ----- 0.679 -0.143 0.382 RESID 66 (M): -1.631 -0.397 ----- 1.096 0.191 0.015 RESID 67 (K): 1.201 -0.492 ----- 0.831 0.622 0.144 RESID 68 (R): -1.528 -0.573 ----- 0.299 -0.256 -0.285 RESID 69 (L): -4.559 -0.036 ----- -0.243 1.025 0.115 RESID 70 (M): -0.612 -0.053 ----- 1.742 0.196 0.765 RESID 71 (Q): -2.821 0.527 ----- -1.953 -1.250 -0.155 RESID 72 (Q): 0.805 0.166 ----- -0.246 0.328 -0.251 RESID 73 (S): -2.411 0.240 ----- -0.913 -0.346 0.308 RESID 74 (V): 3.219 -0.034 ----- -0.013 -0.611 0.121 RESID 75 (E): -1.790 0.064 ----- -0.915 -0.626 0.092 RESID 76 (S): ----- 0.318 ----- -1.649 0.911 -0.752 RESID 77 (V): 1.239 0.225 ----- 0.054 -0.237 0.786 RESID 78 (W): 0.973 0.149 ----- -1.068 -0.079 0.274 RESID 79 (N): 1.278 -0.219 ----- 0.705 0.214 -0.180 RESID 80 (M): -1.749 0.032 ----- -1.078 -0.388 -0.715 RESID 81 (A): 0.794 0.083 ----- -0.221 -0.403 0.108 RESID 82 (F): -1.055 -0.058 ----- 1.296 -0.980 0.143 RESID 83 (D): -1.143 0.061 ----- -0.100 -0.128 -0.428 RESID 84 (F): -0.049 0.024 ----- 0.100 -0.175 0.433 RESID 85 (I): 2.549 -0.192 ----- -0.027 0.406 0.043 RESID 86 (L): 2.017 -0.096 ----- -0.602 0.152 0.585 RESID 87 (D): 0.252 -0.041 ----- 0.891 0.148 0.588 RESID 88 (N): -2.302 -0.238 ----- 1.088 0.673 -0.092 RESID 89 (V): 2.161 -0.354 ----- 0.626 0.026 0.202 RESID 90 (Q): -0.066 0.262 ----- 1.093 0.194 0.821 RESID 91 (V): -1.743 -0.017 ----- 0.352 -0.302 0.178 RESID 92 (V): 0.009 0.012 ----- 0.075 -0.379 -0.598 RESID 93 (L): 7.030 -0.276 ----- 0.893 0.449 1.402 RESID 94 (Q): 0.226 -0.296 ----- 0.472 -0.179 0.712 RESID 95 (Q): 1.355 -0.087 ----- 0.027 -0.233 0.459 RESID 96 (T): 0.247 -0.168 ----- 0.830 0.101 0.354 RESID 97 (Y): -0.941 0.169 ----- -1.802 0.788 0.051 RESID 98 (G): 5.179 ----- ----- 0.930 ----- 0.291 RESID 99 (S): -1.242 -0.122 ----- 0.457 -0.035 -0.402 RESID 100 (T): -1.324 -0.148 ----- 0.502 -0.591 -0.210 RESID 101 (L): 5.697 -0.323 ----- 0.881 -1.533 0.781 RESID 102 (K): 2.172 0.126 ----- -0.477 -0.069 0.102 RESID 103 (V): -5.338 -0.149 ----- 0.555 1.394 -0.283 DATA CS_STAT_INFO N RMS: 2.776 ppm Count: 86 Average Difference: -0.566 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 97 Average Difference: 0.073 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 95 Average Difference: -0.114 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.736 ppm Count: 93 Average Difference: 0.109 +/- 0.732 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 89 Average Difference: -0.189 +/- 0.511 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 124.363 -1.018 RESID 9 (A): HA 4.549 4.549 4.536 0.013 RESID 9 (A): CA 50.151 50.151 51.216 -1.065 RESID 9 (A): CB 18.185 18.185 19.038 -0.853 RESID 9 (A): H 7.992 7.992 8.055 -0.063 RESID 10 (P): HA 4.299 4.299 4.442 -0.143 RESID 10 (P): CA 62.937 62.937 62.794 0.143 RESID 10 (P): CB 31.902 31.902 32.153 -0.251 RESID 11 (N): N 117.877 117.877 120.765 -2.888 RESID 11 (N): HA 4.646 4.646 4.815 -0.169 RESID 11 (N): CA 53.077 53.077 52.569 0.508 RESID 11 (N): CB 38.590 38.590 38.989 -0.399 RESID 11 (N): H 8.467 8.467 8.632 -0.165 RESID 12 (L): N 122.874 122.874 121.958 0.916 RESID 12 (L): HA 4.290 4.290 4.619 -0.329 RESID 12 (L): CA 55.170 55.170 54.826 0.344 RESID 12 (L): CB 42.131 42.131 43.610 -1.479 RESID 12 (L): H 8.196 8.196 7.642 0.554 RESID 13 (A): N 123.854 123.854 129.310 -5.456 RESID 13 (A): HA 4.243 4.243 4.041 0.202 RESID 13 (A): CA 52.672 52.672 52.739 -0.067 RESID 13 (A): CB 18.923 18.923 17.521 1.402 RESID 13 (A): H 8.214 8.214 9.183 -0.969 RESID 14 (G): N 107.993 107.993 103.873 4.120 RESID 14 (G): CA 44.989 44.989 45.288 -0.299 RESID 14 (G): H 8.246 8.246 8.524 -0.278 RESID 15 (A): N 123.594 123.594 119.597 3.997 RESID 15 (A): HA 4.330 4.330 3.888 0.442 RESID 15 (A): CA 52.147 52.147 52.849 -0.702 RESID 15 (A): CB 18.941 18.941 17.173 1.768 RESID 15 (A): H 8.017 8.017 7.670 0.347 RESID 16 (V): N 119.010 119.010 112.176 6.834 RESID 16 (V): HA 4.036 4.036 3.837 0.199 RESID 16 (V): CA 62.127 62.127 64.307 -2.180 RESID 16 (V): CB 32.727 32.727 31.933 0.794 RESID 16 (V): H 8.060 8.060 7.508 0.552 RESID 17 (E): N 124.211 124.211 119.522 4.689 RESID 17 (E): HA 4.429 4.429 4.334 0.095 RESID 17 (E): CA 57.429 57.429 56.810 0.619 RESID 17 (E): CB 29.421 29.421 29.938 -0.516 RESID 17 (E): H 8.436 8.436 7.704 0.732 RESID 18 (F): HA 4.291 4.291 4.198 0.093 RESID 18 (F): CA 60.955 60.955 60.660 0.296 RESID 18 (F): CB 38.464 38.464 39.324 -0.860 RESID 19 (S): N 112.147 112.147 114.340 -2.193 RESID 19 (S): HA 3.659 3.659 3.961 -0.302 RESID 19 (S): CA 61.576 61.576 61.505 0.071 RESID 19 (S): CB 61.649 61.649 62.390 -0.741 RESID 19 (S): H 8.871 8.871 8.111 0.760 RESID 20 (D): N 120.916 120.916 121.157 -0.241 RESID 20 (D): HA 4.492 4.492 4.373 0.119 RESID 20 (D): CA 56.696 56.696 57.101 -0.405 RESID 20 (D): CB 40.543 40.543 40.595 -0.052 RESID 20 (D): H 7.019 7.019 8.147 -1.128 RESID 21 (V): HA 3.224 3.224 3.470 -0.246 RESID 21 (V): CA 66.801 66.801 66.763 0.038 RESID 21 (V): CB 31.741 31.741 31.711 0.030 RESID 22 (K): HA 3.435 3.435 3.786 -0.351 RESID 22 (K): CA 60.282 60.282 60.161 0.121 RESID 22 (K): CB 31.283 31.283 31.692 -0.409 RESID 23 (T): N 116.224 116.224 116.869 -0.645 RESID 23 (T): HA 3.796 3.796 4.048 -0.252 RESID 23 (T): CA 66.591 66.591 67.568 -0.977 RESID 23 (T): CB 68.361 68.361 68.773 -0.412 RESID 23 (T): H 7.391 7.391 7.936 -0.545 RESID 24 (L): HA 4.022 4.022 4.032 -0.010 RESID 24 (L): CA 57.911 57.911 58.508 -0.597 RESID 24 (L): CB 42.110 42.110 41.887 0.223 RESID 24 (L): H 7.699 7.699 8.174 -0.475 RESID 25 (L): N 118.389 118.389 119.359 -0.970 RESID 25 (L): HA 4.135 4.135 4.173 -0.038 RESID 25 (L): CA 57.864 57.864 58.204 -0.340 RESID 25 (L): CB 42.653 42.653 41.883 0.770 RESID 25 (L): H 8.331 8.331 8.107 0.224 RESID 26 (K): N 118.433 118.433 119.601 -1.168 RESID 26 (K): HA 3.833 3.833 3.820 0.013 RESID 26 (K): CA 60.095 60.095 59.376 0.719 RESID 26 (K): CB 31.623 31.623 32.086 -0.463 RESID 26 (K): H 8.464 8.464 8.487 -0.023 RESID 27 (E): N 120.838 120.838 118.881 1.957 RESID 27 (E): HA 3.945 3.945 4.181 -0.236 RESID 27 (E): CA 59.509 59.509 58.792 0.717 RESID 27 (E): CB 29.199 29.199 29.710 -0.511 RESID 27 (E): H 8.246 8.246 8.507 -0.261 RESID 28 (W): N 122.200 122.200 120.699 1.501 RESID 28 (W): HA 4.597 4.597 4.580 0.017 RESID 28 (W): CA 59.443 59.443 60.351 -0.908 RESID 28 (W): CB 29.083 29.083 29.520 -0.437 RESID 28 (W): H 8.143 8.143 7.795 0.348 RESID 29 (I): N 114.954 114.954 115.127 -0.173 RESID 29 (I): HA 2.742 2.742 3.165 -0.423 RESID 29 (I): CA 62.759 62.759 62.154 0.605 RESID 29 (I): CB 37.992 37.992 38.331 -0.339 RESID 29 (I): H 7.999 7.999 7.414 0.585 RESID 30 (T): N 106.869 106.869 113.153 -6.284 RESID 30 (T): HA 4.117 4.117 4.122 -0.005 RESID 30 (T): CA 63.447 63.447 64.517 -1.070 RESID 30 (T): CB 70.045 70.045 69.233 0.812 RESID 30 (T): H 7.622 7.622 7.754 -0.132 RESID 31 (T): N 111.890 111.890 114.515 -2.625 RESID 31 (T): HA 4.503 4.503 4.142 0.361 RESID 31 (T): CA 63.231 63.231 64.545 -1.314 RESID 31 (T): CB 70.556 70.556 69.259 1.297 RESID 31 (T): H 7.588 7.588 8.023 -0.435 RESID 32 (I): N 123.663 123.663 122.491 1.172 RESID 32 (I): HA 4.499 4.499 4.300 0.199 RESID 32 (I): CA 59.426 59.426 59.935 -0.509 RESID 32 (I): CB 37.378 37.378 37.315 0.063 RESID 32 (I): H 7.929 7.929 7.495 0.434 RESID 33 (S): N 119.544 119.544 121.498 -1.954 RESID 33 (S): HA 4.523 4.523 4.692 -0.169 RESID 33 (S): CA 59.189 59.189 59.858 -0.669 RESID 33 (S): CB 63.838 63.838 65.011 -1.173 RESID 33 (S): H 8.418 8.418 8.728 -0.310 RESID 34 (D): HA 4.821 4.821 4.887 -0.066 RESID 34 (D): CA 51.168 51.168 51.421 -0.253 RESID 34 (D): CB 41.139 41.139 42.114 -0.974 RESID 34 (D): H 7.730 7.730 8.062 -0.332 RESID 35 (P): HA 4.167 4.167 4.456 -0.289 RESID 35 (P): CA 62.085 62.085 62.964 -0.879 RESID 35 (P): CB 31.767 31.767 32.922 -1.155 RESID 36 (M): N 121.309 121.309 118.170 3.139 RESID 36 (M): HA 4.565 4.565 4.653 -0.088 RESID 36 (M): CA 53.867 53.867 54.350 -0.483 RESID 36 (M): CB 32.411 32.411 34.897 -2.486 RESID 36 (M): H 9.165 9.165 8.517 0.648 RESID 37 (E): N 125.284 125.284 121.042 4.242 RESID 37 (E): HA 3.744 3.744 3.819 -0.075 RESID 37 (E): CA 60.307 60.307 59.861 0.446 RESID 37 (E): CB 29.448 29.448 28.713 0.735 RESID 37 (E): H 9.034 9.034 8.880 0.154 RESID 38 (E): N 116.000 116.000 117.764 -1.764 RESID 38 (E): HA 4.003 4.003 4.012 -0.009 RESID 38 (E): CA 59.588 59.588 59.108 0.480 RESID 38 (E): CB 29.280 29.280 28.744 0.536 RESID 38 (E): H 9.356 9.356 8.797 0.559 RESID 39 (D): N 118.974 118.974 120.871 -1.897 RESID 39 (D): HA 4.493 4.493 4.498 -0.005 RESID 39 (D): CA 57.231 57.231 57.634 -0.403 RESID 39 (D): CB 41.226 41.226 40.498 0.728 RESID 39 (D): H 7.169 7.169 8.112 -0.943 RESID 40 (I): N 120.269 120.269 119.925 0.344 RESID 40 (I): HA 3.845 3.845 4.052 -0.207 RESID 40 (I): CA 65.345 65.345 64.600 0.745 RESID 40 (I): CB 37.500 37.500 38.030 -0.530 RESID 40 (I): H 7.766 7.766 7.362 0.404 RESID 41 (L): N 118.715 118.715 119.677 -0.962 RESID 41 (L): HA 4.131 4.131 4.064 0.067 RESID 41 (L): CA 57.835 57.835 57.682 0.153 RESID 41 (L): CB 40.819 40.819 41.230 -0.411 RESID 41 (L): H 8.726 8.726 8.095 0.631 RESID 42 (Q): N 119.539 119.539 118.725 0.814 RESID 42 (Q): HA 4.177 4.177 4.106 0.071 RESID 42 (Q): CA 59.241 59.241 58.428 0.812 RESID 42 (Q): CB 28.518 28.518 28.313 0.205 RESID 42 (Q): H 7.768 7.768 7.973 -0.205 RESID 43 (V): N 121.194 121.194 115.938 5.256 RESID 43 (V): HA 3.787 3.787 3.730 0.057 RESID 43 (V): CA 66.760 66.760 66.005 0.755 RESID 43 (V): CB 31.423 31.423 31.127 0.296 RESID 43 (V): H 7.712 7.712 7.569 0.143 RESID 44 (V): N 120.876 120.876 119.136 1.740 RESID 44 (V): HA 3.422 3.422 3.887 -0.465 RESID 44 (V): CA 67.910 67.910 65.237 2.673 RESID 44 (V): CB 31.392 31.392 30.762 0.629 RESID 44 (V): H 8.232 8.232 7.715 0.517 RESID 45 (R): N 120.934 120.934 120.861 0.073 RESID 45 (R): HA 4.148 4.148 4.099 0.049 RESID 45 (R): CA 58.593 58.593 58.893 -0.300 RESID 45 (R): CB 29.608 29.608 29.603 0.005 RESID 45 (R): H 8.489 8.489 7.660 0.829 RESID 46 (Y): N 120.548 120.548 121.356 -0.808 RESID 46 (Y): HA 4.547 4.547 4.238 0.309 RESID 46 (Y): CA 60.926 60.926 60.849 0.077 RESID 46 (Y): CB 38.447 38.447 38.167 0.280 RESID 46 (Y): H 7.870 7.870 7.848 0.022 RESID 47 (C): N 115.132 115.132 116.856 -1.724 RESID 47 (C): HA 3.738 3.738 3.735 0.003 RESID 47 (C): CA 64.313 64.313 62.695 1.618 RESID 47 (C): CB 27.744 27.744 26.789 0.955 RESID 47 (C): H 8.109 8.109 7.711 0.398 RESID 48 (T): N 114.153 114.153 116.714 -2.561 RESID 48 (T): HA 3.877 3.877 4.038 -0.161 RESID 48 (T): CA 66.755 66.755 67.266 -0.511 RESID 48 (T): CB 67.593 67.593 68.203 -0.610 RESID 48 (T): H 8.776 8.776 7.619 1.157 RESID 49 (D): N 126.528 126.528 122.476 4.052 RESID 49 (D): HA 4.425 4.425 4.347 0.078 RESID 49 (D): CA 57.688 57.688 57.370 0.318 RESID 49 (D): CB 39.249 39.249 40.798 -1.549 RESID 49 (D): H 8.697 8.697 7.925 0.772 RESID 50 (L): HA 3.924 3.924 4.177 -0.253 RESID 50 (L): CA 58.157 58.157 57.934 0.224 RESID 50 (L): CB 41.408 41.408 41.983 -0.575 RESID 51 (I): N 118.832 118.832 117.827 1.005 RESID 51 (I): HA 3.417 3.417 3.717 -0.300 RESID 51 (I): CA 66.261 66.261 64.519 1.742 RESID 51 (I): CB 37.691 37.691 37.294 0.397 RESID 51 (I): H 7.639 7.639 7.449 0.190 RESID 52 (E): N 123.247 123.247 119.650 3.597 RESID 52 (E): HA 4.001 4.001 4.105 -0.104 RESID 52 (E): CA 59.592 59.592 58.815 0.777 RESID 52 (E): CB 29.068 29.068 29.575 -0.507 RESID 52 (E): H 8.506 8.506 7.904 0.602 RESID 53 (E): N 116.384 116.384 115.957 0.427 RESID 53 (E): HA 4.294 4.294 4.445 -0.151 RESID 53 (E): CA 55.907 55.907 55.874 0.033 RESID 53 (E): CB 29.710 29.710 29.604 0.106 RESID 53 (E): H 7.716 7.716 7.775 -0.059 RESID 54 (K): N 116.934 116.934 114.369 2.565 RESID 54 (K): HA 3.662 3.662 3.984 -0.322 RESID 54 (K): CA 57.278 57.278 58.104 -0.826 RESID 54 (K): CB 29.785 29.785 30.153 -0.368 RESID 54 (K): H 8.089 8.089 7.555 0.534 RESID 55 (D): N 122.549 122.549 118.924 3.625 RESID 55 (D): HA 5.058 5.058 4.819 0.239 RESID 55 (D): CA 51.306 51.306 53.997 -2.691 RESID 55 (D): CB 38.856 38.856 40.020 -1.164 RESID 55 (D): H 8.497 8.497 8.277 0.220 RESID 56 (L): N 119.627 119.627 117.039 2.588 RESID 56 (L): HA 3.901 3.901 4.291 -0.390 RESID 56 (L): CA 56.528 56.528 55.865 0.662 RESID 56 (L): CB 40.034 40.034 40.373 -0.339 RESID 56 (L): H 7.578 7.578 7.956 -0.378 RESID 57 (E): N 121.433 121.433 120.482 0.951 RESID 57 (E): HA 4.041 4.041 3.909 0.132 RESID 57 (E): CA 59.321 59.321 59.742 -0.421 RESID 57 (E): CB 29.229 29.229 28.931 0.298 RESID 57 (E): H 8.614 8.614 8.399 0.215 RESID 58 (K): N 119.832 119.832 118.092 1.740 RESID 58 (K): HA 3.760 3.760 4.029 -0.269 RESID 58 (K): CA 59.273 59.273 58.334 0.939 RESID 58 (K): CB 32.370 32.370 32.317 0.053 RESID 58 (K): H 7.527 7.527 7.474 0.053 RESID 59 (L): N 117.844 117.844 119.146 -1.302 RESID 59 (L): HA 3.912 3.912 4.158 -0.246 RESID 59 (L): CA 57.865 57.865 57.682 0.183 RESID 59 (L): CB 41.382 41.382 41.469 -0.088 RESID 59 (L): H 7.570 7.570 7.414 0.156 RESID 60 (D): N 117.630 117.630 119.426 -1.796 RESID 60 (D): HA 4.273 4.273 4.289 -0.016 RESID 60 (D): CA 57.695 57.695 57.213 0.482 RESID 60 (D): CB 42.074 42.074 40.815 1.259 RESID 60 (D): H 7.849 7.849 7.977 -0.128 RESID 61 (L): N 116.500 116.500 118.470 -1.970 RESID 61 (L): HA 3.924 3.924 4.171 -0.247 RESID 61 (L): CA 57.886 57.886 56.908 0.978 RESID 61 (L): CB 41.825 41.825 41.787 0.038 RESID 61 (L): H 7.484 7.484 7.300 0.184 RESID 62 (V): N 120.681 120.681 119.717 0.964 RESID 62 (V): HA 3.963 3.963 3.939 0.024 RESID 62 (V): CA 66.843 66.843 66.564 0.279 RESID 62 (V): CB 31.954 31.954 31.163 0.791 RESID 62 (V): H 8.682 8.682 7.407 1.275 RESID 63 (I): N 122.448 122.448 117.471 4.977 RESID 63 (I): HA 3.995 3.995 3.824 0.171 RESID 63 (I): CA 63.777 63.777 63.927 -0.150 RESID 63 (I): CB 35.707 35.707 36.292 -0.585 RESID 63 (I): H 8.824 8.824 8.151 0.673 RESID 64 (K): N 118.898 118.898 118.938 -0.040 RESID 64 (K): HA 3.889 3.889 4.182 -0.293 RESID 64 (K): CA 60.416 60.416 58.505 1.911 RESID 64 (K): CB 32.563 32.563 31.937 0.626 RESID 64 (K): H 8.368 8.368 7.853 0.515 RESID 65 (Y): N 121.217 121.217 121.937 -0.720 RESID 65 (Y): HA 4.330 4.330 4.370 -0.040 RESID 65 (Y): CA 61.779 61.779 60.754 1.025 RESID 65 (Y): CB 38.898 38.898 38.857 0.041 RESID 65 (Y): H 8.200 8.200 7.921 0.279 RESID 66 (M): N 116.741 116.741 118.296 -1.555 RESID 66 (M): HA 3.682 3.682 4.062 -0.380 RESID 66 (M): CA 60.444 60.444 59.055 1.389 RESID 66 (M): CB 33.627 33.627 33.163 0.464 RESID 66 (M): H 8.681 8.681 8.639 0.042 RESID 67 (K): N 119.826 119.826 118.522 1.304 RESID 67 (K): HA 2.637 2.637 3.127 -0.490 RESID 67 (K): CA 59.949 59.949 58.839 1.110 RESID 67 (K): CB 32.596 32.596 31.896 0.700 RESID 67 (K): H 8.563 8.563 8.132 0.431 RESID 68 (R): N 116.343 116.343 118.910 -2.567 RESID 68 (R): HA 3.859 3.859 4.117 -0.258 RESID 68 (R): CA 58.254 58.254 58.346 -0.092 RESID 68 (R): CB 29.605 29.605 29.851 -0.246 RESID 68 (R): H 7.117 7.117 7.612 -0.495 RESID 69 (L): N 116.573 116.573 121.037 -4.464 RESID 69 (L): HA 3.847 3.847 3.930 -0.083 RESID 69 (L): CA 56.861 56.861 56.999 -0.138 RESID 69 (L): CB 42.950 42.950 42.051 0.899 RESID 69 (L): H 7.360 7.360 7.487 -0.127 RESID 70 (M): N 115.874 115.874 115.687 0.187 RESID 70 (M): HA 3.823 3.823 3.975 -0.152 RESID 70 (M): CA 59.195 59.195 58.378 0.817 RESID 70 (M): CB 32.315 32.315 32.438 -0.123 RESID 70 (M): H 8.769 8.769 7.716 1.053 RESID 71 (Q): N 114.286 114.286 116.390 -2.104 RESID 71 (Q): HA 4.416 4.416 4.069 0.347 RESID 71 (Q): CA 56.527 56.527 58.239 -1.712 RESID 71 (Q): CB 27.446 27.446 29.107 -1.661 RESID 71 (Q): H 7.522 7.522 7.517 0.005 RESID 72 (Q): N 117.645 117.645 116.497 1.148 RESID 72 (Q): HA 4.198 4.198 4.109 0.089 RESID 72 (Q): CA 56.549 56.549 56.859 -0.310 RESID 72 (Q): CB 28.824 28.824 28.624 0.200 RESID 72 (Q): H 7.279 7.279 7.431 -0.152 RESID 73 (S): N 113.600 113.600 116.073 -2.473 RESID 73 (S): HA 4.504 4.504 4.299 0.205 RESID 73 (S): CA 57.600 57.600 59.070 -1.470 RESID 73 (S): CB 63.542 63.542 64.519 -0.977 RESID 73 (S): H 7.588 7.588 7.487 0.101 RESID 74 (V): N 121.652 121.652 116.430 5.222 RESID 74 (V): HA 4.136 4.136 4.271 -0.135 RESID 74 (V): CA 62.985 62.985 62.920 0.065 RESID 74 (V): CB 31.797 31.797 32.222 -0.425 RESID 74 (V): H 8.300 8.300 8.183 0.117 RESID 75 (E): N 120.481 120.481 122.463 -1.982 RESID 75 (E): HA 4.415 4.415 4.309 0.106 RESID 75 (E): CA 56.061 56.061 57.379 -1.318 RESID 75 (E): CB 29.153 29.153 29.081 0.072 RESID 75 (E): H 8.486 8.486 8.458 0.028 RESID 76 (S): HA 4.498 4.498 4.103 0.395 RESID 76 (S): CA 59.426 59.426 61.593 -2.167 RESID 76 (S): CB 64.071 64.071 63.087 0.984 RESID 76 (S): H 8.142 8.142 8.710 -0.568 RESID 77 (V): N 122.712 122.712 120.914 1.798 RESID 77 (V): HA 4.036 4.036 3.723 0.313 RESID 77 (V): CA 64.600 64.600 65.314 -0.714 RESID 77 (V): CB 30.843 30.843 31.184 -0.341 RESID 77 (V): H 8.750 8.750 8.125 0.625 RESID 78 (W): N 121.247 121.247 119.749 1.498 RESID 78 (W): HA 4.507 4.507 4.324 0.183 RESID 78 (W): CA 59.753 59.753 60.717 -0.964 RESID 78 (W): CB 29.332 29.332 29.322 0.010 RESID 78 (W): H 7.837 7.837 7.512 0.325 RESID 79 (N): N 119.032 119.032 118.454 0.578 RESID 79 (N): HA 4.382 4.382 4.472 -0.090 RESID 79 (N): CA 57.406 57.406 56.733 0.673 RESID 79 (N): CB 38.813 38.813 38.382 0.431 RESID 79 (N): H 7.856 7.856 8.214 -0.358 RESID 80 (M): N 117.280 117.280 117.788 -0.508 RESID 80 (M): HA 4.383 4.383 4.417 -0.034 RESID 80 (M): CA 58.111 58.111 57.446 0.666 RESID 80 (M): CB 32.350 32.350 31.778 0.572 RESID 80 (M): H 7.765 7.765 8.541 -0.776 RESID 81 (A): N 123.582 123.582 123.239 0.343 RESID 81 (A): HA 4.220 4.220 4.072 0.148 RESID 81 (A): CA 54.997 54.997 55.188 -0.191 RESID 81 (A): CB 17.615 17.615 17.867 -0.252 RESID 81 (A): H 8.019 8.019 7.780 0.239 RESID 82 (F): N 117.853 117.853 119.470 -1.617 RESID 82 (F): HA 4.201 4.201 4.272 -0.071 RESID 82 (F): CA 62.679 62.679 61.003 1.676 RESID 82 (F): CB 38.078 38.078 38.905 -0.827 RESID 82 (F): H 8.455 8.455 8.526 -0.071 RESID 83 (D): N 118.244 118.244 118.765 -0.521 RESID 83 (D): HA 4.250 4.250 4.112 0.138 RESID 83 (D): CA 57.602 57.602 57.572 0.030 RESID 83 (D): CB 40.117 40.117 40.512 -0.395 RESID 83 (D): H 7.615 7.615 8.070 -0.455 RESID 84 (F): N 120.090 120.090 120.174 -0.084 RESID 84 (F): HA 4.319 4.319 4.240 0.079 RESID 84 (F): CA 61.110 61.110 61.179 -0.069 RESID 84 (F): CB 39.225 39.225 39.495 -0.270 RESID 84 (F): H 7.849 7.849 7.502 0.347 RESID 85 (I): N 122.915 122.915 120.145 2.770 RESID 85 (I): HA 3.372 3.372 3.625 -0.253 RESID 85 (I): CA 65.864 65.864 65.918 -0.054 RESID 85 (I): CB 38.422 38.422 38.029 0.393 RESID 85 (I): H 8.687 8.687 8.694 -0.006 RESID 86 (L): N 119.481 119.481 117.331 2.150 RESID 86 (L): HA 3.715 3.715 3.866 -0.151 RESID 86 (L): CA 57.875 57.875 58.403 -0.527 RESID 86 (L): CB 40.602 40.602 40.538 0.064 RESID 86 (L): H 8.682 8.682 8.235 0.447 RESID 87 (D): N 118.290 118.290 118.952 -0.662 RESID 87 (D): HA 4.255 4.255 4.251 0.004 RESID 87 (D): CA 57.604 57.604 56.979 0.625 RESID 87 (D): CB 40.580 40.580 40.590 -0.010 RESID 87 (D): H 8.301 8.301 7.649 0.652 RESID 88 (N): N 115.606 115.606 117.961 -2.355 RESID 88 (N): HA 4.139 4.139 4.406 -0.267 RESID 88 (N): CA 57.067 57.067 56.241 0.826 RESID 88 (N): CB 39.734 39.734 39.148 0.586 RESID 88 (N): H 7.421 7.421 7.753 -0.332 RESID 89 (V): N 120.092 120.092 117.161 2.931 RESID 89 (V): HA 3.421 3.421 3.854 -0.433 RESID 89 (V): CA 66.777 66.777 65.646 1.131 RESID 89 (V): CB 31.592 31.592 31.695 -0.103 RESID 89 (V): H 8.367 8.367 8.117 0.250 RESID 90 (Q): N 118.315 118.315 117.840 0.475 RESID 90 (Q): HA 4.427 4.427 4.146 0.281 RESID 90 (Q): CA 58.918 58.918 58.089 0.829 RESID 90 (Q): CB 28.471 28.471 28.693 -0.222 RESID 90 (Q): H 8.780 8.780 8.017 0.763 RESID 91 (V): N 118.757 118.757 120.829 -2.072 RESID 91 (V): HA 3.720 3.720 3.716 0.004 RESID 91 (V): CA 66.303 66.303 65.730 0.573 RESID 91 (V): CB 31.641 31.641 31.748 -0.107 RESID 91 (V): H 7.640 7.640 7.463 0.177 RESID 92 (V): N 120.289 120.289 119.857 0.432 RESID 92 (V): HA 3.728 3.728 3.642 0.086 RESID 92 (V): CA 66.270 66.270 66.269 0.001 RESID 92 (V): CB 31.354 31.354 31.854 -0.500 RESID 92 (V): H 7.382 7.382 7.788 -0.406 RESID 93 (L): N 123.817 123.817 116.736 7.081 RESID 93 (L): HA 4.038 4.038 4.274 -0.236 RESID 93 (L): CA 58.777 58.777 57.751 1.026 RESID 93 (L): CB 41.790 41.790 41.472 0.318 RESID 93 (L): H 8.813 8.813 7.445 1.368 RESID 94 (Q): N 119.660 119.660 119.553 0.107 RESID 94 (Q): HA 3.990 3.990 4.281 -0.291 RESID 94 (Q): CA 58.977 58.977 58.558 0.419 RESID 94 (Q): CB 28.270 28.270 28.434 -0.164 RESID 94 (Q): H 8.469 8.469 7.769 0.700 RESID 95 (Q): N 117.593 117.593 117.078 0.515 RESID 95 (Q): HA 4.068 4.068 4.159 -0.091 RESID 95 (Q): CA 57.991 57.991 58.161 -0.170 RESID 95 (Q): CB 28.548 28.548 28.741 -0.193 RESID 95 (Q): H 8.088 8.088 7.694 0.394 RESID 96 (T): N 113.065 113.065 112.322 0.743 RESID 96 (T): HA 4.003 4.003 4.139 -0.136 RESID 96 (T): CA 64.857 64.857 64.040 0.817 RESID 96 (T): CB 69.618 69.618 69.242 0.376 RESID 96 (T): H 7.970 7.970 7.678 0.292 RESID 97 (Y): N 118.178 118.178 118.435 -0.257 RESID 97 (Y): HA 4.717 4.717 4.568 0.149 RESID 97 (Y): CA 58.312 58.312 59.688 -1.377 RESID 97 (Y): CB 40.223 40.223 39.778 0.445 RESID 97 (Y): H 8.438 8.438 8.440 -0.002 RESID 98 (G): N 109.735 109.735 103.843 5.892 RESID 98 (G): CA 45.908 45.908 45.105 0.803 RESID 98 (G): H 8.014 8.014 8.048 -0.034 RESID 99 (S): N 114.137 114.137 114.634 -0.497 RESID 99 (S): HA 4.642 4.642 4.825 -0.183 RESID 99 (S): CA 57.226 57.226 57.101 0.125 RESID 99 (S): CB 64.294 64.294 66.004 -1.710 RESID 99 (S): H 7.666 7.666 8.015 -0.349 RESID 100 (T): N 110.514 110.514 112.256 -1.742 RESID 100 (T): HA 4.424 4.424 4.554 -0.130 RESID 100 (T): CA 60.964 60.964 60.185 0.779 RESID 100 (T): CB 70.303 70.303 71.102 -0.799 RESID 100 (T): H 7.899 7.899 8.108 -0.209 RESID 101 (L): N 124.047 124.047 121.732 2.315 RESID 101 (L): HA 4.313 4.313 4.340 -0.027 RESID 101 (L): CA 54.930 54.930 54.420 0.509 RESID 101 (L): CB 42.501 42.501 42.879 -0.378 RESID 101 (L): H 8.847 8.847 8.380 0.467 RESID 102 (K): N 124.883 124.883 121.543 3.340 RESID 102 (K): HA 4.415 4.415 4.349 0.066 RESID 102 (K): CA 55.588 55.588 55.861 -0.273 RESID 102 (K): CB 32.596 32.596 31.916 0.680 RESID 102 (K): H 8.578 8.578 8.426 0.152 RESID 103 (V): N 122.753 122.753 127.749 -4.996 RESID 103 (V): HA 4.237 4.237 4.406 -0.169 RESID 103 (V): CA 61.956 61.956 62.044 -0.088 RESID 103 (V): CB 32.747 32.747 31.835 0.912 RESID 103 (V): H 8.348 8.348 8.685 -0.337 N HA C CA CB H RESID 10 (P): ----- -0.143 ----- 0.143 -0.251 ----- RESID 11 (N): -2.888 -0.169 ----- 0.508 -0.399 -0.165 RESID 12 (L): 0.916 -0.329 ----- 0.344 -1.479 0.554 RESID 13 (A): -5.456 0.202 ----- -0.067 1.402 -0.969 RESID 14 (G): 4.120 ----- ----- -0.299 ----- -0.278 RESID 15 (A): 3.997 0.442 ----- -0.702 1.768 0.347 RESID 16 (V): 6.834 0.199 ----- -2.180 0.794 0.552 RESID 17 (E): 4.689 0.095 ----- 0.619 -0.516 0.732 RESID 18 (F): ----- 0.093 ----- 0.296 -0.860 ----- RESID 19 (S): -2.193 -0.302 ----- 0.071 -0.741 0.760 RESID 20 (D): -0.241 0.119 ----- -0.405 -0.052 -1.128 RESID 21 (V): ----- -0.246 ----- 0.038 0.030 ----- RESID 22 (K): ----- -0.351 ----- 0.121 -0.409 ----- RESID 23 (T): -0.645 -0.252 ----- -0.977 -0.412 -0.545 RESID 24 (L): ----- -0.010 ----- -0.597 0.223 -0.475 RESID 25 (L): -0.970 -0.038 ----- -0.340 0.770 0.224 RESID 26 (K): -1.168 0.013 ----- 0.719 -0.463 -0.023 RESID 27 (E): 1.957 -0.236 ----- 0.717 -0.511 -0.261 RESID 28 (W): 1.501 0.017 ----- -0.908 -0.437 0.348 RESID 29 (I): -0.173 -0.423 ----- 0.605 -0.339 0.585 RESID 30 (T): -6.284 -0.005 ----- -1.070 0.812 -0.132 RESID 31 (T): -2.625 0.361 ----- -1.314 1.297 -0.435 RESID 32 (I): 1.172 0.199 ----- -0.509 0.063 0.434 RESID 33 (S): -1.954 -0.169 ----- -0.669 -1.173 -0.310 RESID 34 (D): ----- -0.066 ----- -0.253 -0.974 -0.332 RESID 35 (P): ----- -0.289 ----- -0.879 -1.155 ----- RESID 36 (M): 3.139 -0.088 ----- -0.483 -2.486 0.648 RESID 37 (E): 4.242 -0.075 ----- 0.446 0.735 0.154 RESID 38 (E): -1.764 -0.009 ----- 0.480 0.536 0.559 RESID 39 (D): -1.897 -0.005 ----- -0.403 0.728 -0.943 RESID 40 (I): 0.344 -0.207 ----- 0.745 -0.530 0.404 RESID 41 (L): -0.962 0.067 ----- 0.153 -0.411 0.631 RESID 42 (Q): 0.814 0.071 ----- 0.812 0.205 -0.205 RESID 43 (V): 5.256 0.057 ----- 0.755 0.296 0.143 RESID 44 (V): 1.740 -0.465 ----- 2.673 0.629 0.517 RESID 45 (R): 0.073 0.049 ----- -0.300 0.005 0.829 RESID 46 (Y): -0.808 0.309 ----- 0.077 0.280 0.022 RESID 47 (C): -1.724 0.003 ----- 1.618 0.955 0.398 RESID 48 (T): -2.561 -0.161 ----- -0.511 -0.610 1.157 RESID 49 (D): 4.052 0.078 ----- 0.318 -1.549 0.772 RESID 50 (L): ----- -0.253 ----- 0.224 -0.575 ----- RESID 51 (I): 1.005 -0.300 ----- 1.742 0.397 0.190 RESID 52 (E): 3.597 -0.104 ----- 0.777 -0.507 0.602 RESID 53 (E): 0.427 -0.151 ----- 0.033 0.106 -0.059 RESID 54 (K): 2.565 -0.322 ----- -0.826 -0.368 0.534 RESID 55 (D): 3.625 0.239 ----- -2.691 -1.164 0.220 RESID 56 (L): 2.588 -0.390 ----- 0.662 -0.339 -0.378 RESID 57 (E): 0.951 0.132 ----- -0.421 0.298 0.215 RESID 58 (K): 1.740 -0.269 ----- 0.939 0.053 0.053 RESID 59 (L): -1.302 -0.246 ----- 0.183 -0.088 0.156 RESID 60 (D): -1.796 -0.016 ----- 0.482 1.259 -0.128 RESID 61 (L): -1.970 -0.247 ----- 0.978 0.038 0.184 RESID 62 (V): 0.964 0.024 ----- 0.279 0.791 1.275 RESID 63 (I): 4.977 0.171 ----- -0.150 -0.585 0.673 RESID 64 (K): -0.040 -0.293 ----- 1.911 0.626 0.515 RESID 65 (Y): -0.720 -0.040 ----- 1.025 0.041 0.279 RESID 66 (M): -1.555 -0.380 ----- 1.389 0.464 0.042 RESID 67 (K): 1.304 -0.490 ----- 1.110 0.700 0.431 RESID 68 (R): -2.567 -0.258 ----- -0.092 -0.246 -0.495 RESID 69 (L): -4.464 -0.083 ----- -0.138 0.899 -0.127 RESID 70 (M): 0.187 -0.152 ----- 0.817 -0.123 1.053 RESID 71 (Q): -2.104 0.347 ----- -1.712 -1.661 0.005 RESID 72 (Q): 1.148 0.089 ----- -0.310 0.200 -0.152 RESID 73 (S): -2.473 0.205 ----- -1.470 -0.977 0.101 RESID 74 (V): 5.222 -0.135 ----- 0.065 -0.425 0.117 RESID 75 (E): -1.982 0.106 ----- -1.318 0.072 0.028 RESID 76 (S): ----- 0.395 ----- -2.167 0.984 -0.568 RESID 77 (V): 1.798 0.313 ----- -0.714 -0.341 0.625 RESID 78 (W): 1.498 0.183 ----- -0.964 0.010 0.325 RESID 79 (N): 0.578 -0.090 ----- 0.673 0.431 -0.358 RESID 80 (M): -0.508 -0.034 ----- 0.666 0.572 -0.776 RESID 81 (A): 0.343 0.148 ----- -0.191 -0.252 0.239 RESID 82 (F): -1.617 -0.071 ----- 1.676 -0.827 -0.071 RESID 83 (D): -0.521 0.138 ----- 0.030 -0.395 -0.455 RESID 84 (F): -0.084 0.079 ----- -0.069 -0.270 0.347 RESID 85 (I): 2.770 -0.253 ----- -0.054 0.393 -0.006 RESID 86 (L): 2.150 -0.151 ----- -0.527 0.064 0.447 RESID 87 (D): -0.662 0.004 ----- 0.625 -0.010 0.652 RESID 88 (N): -2.355 -0.267 ----- 0.826 0.586 -0.332 RESID 89 (V): 2.931 -0.433 ----- 1.131 -0.103 0.250 RESID 90 (Q): 0.475 0.281 ----- 0.829 -0.222 0.763 RESID 91 (V): -2.072 0.004 ----- 0.573 -0.107 0.177 RESID 92 (V): 0.432 0.086 ----- 0.001 -0.500 -0.406 RESID 93 (L): 7.081 -0.236 ----- 1.026 0.318 1.368 RESID 94 (Q): 0.107 -0.291 ----- 0.419 -0.164 0.700 RESID 95 (Q): 0.515 -0.091 ----- -0.170 -0.193 0.394 RESID 96 (T): 0.743 -0.136 ----- 0.817 0.376 0.292 RESID 97 (Y): -0.257 0.149 ----- -1.377 0.445 -0.002 RESID 98 (G): 5.892 ----- ----- 0.803 ----- -0.034 RESID 99 (S): -0.497 -0.183 ----- 0.125 -1.710 -0.349 RESID 100 (T): -1.742 -0.130 ----- 0.779 -0.799 -0.209 RESID 101 (L): 2.315 -0.027 ----- 0.509 -0.378 0.467 RESID 102 (K): 3.340 0.066 ----- -0.273 0.680 0.152 RESID 103 (V): -4.996 -0.169 ----- -0.088 0.912 -0.337 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 86 Average Difference: -0.424 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 97 Average Difference: 0.041 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 95 Average Difference: -0.071 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.735 ppm Count: 93 Average Difference: 0.072 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 89 Average Difference: -0.148 +/- 0.488 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.279 -1.934 RESID 9 (A): HA 4.549 4.549 4.469 0.080 RESID 9 (A): CA 50.151 50.151 51.134 -0.983 RESID 9 (A): CB 18.185 18.185 19.140 -0.955 RESID 9 (A): H 7.992 7.992 8.196 -0.204 RESID 10 (P): HA 4.299 4.299 4.535 -0.236 RESID 10 (P): CA 62.937 62.937 62.885 0.052 RESID 10 (P): CB 31.902 31.902 30.676 1.226 RESID 11 (N): N 117.877 117.877 121.237 -3.360 RESID 11 (N): HA 4.646 4.646 4.627 0.019 RESID 11 (N): CA 53.077 53.077 53.959 -0.882 RESID 11 (N): CB 38.590 38.590 39.141 -0.550 RESID 11 (N): H 8.467 8.467 8.470 -0.003 RESID 12 (L): N 122.874 122.874 121.634 1.240 RESID 12 (L): HA 4.290 4.290 4.355 -0.065 RESID 12 (L): CA 55.170 55.170 56.254 -1.084 RESID 12 (L): CB 42.131 42.131 42.166 -0.035 RESID 12 (L): H 8.196 8.196 8.360 -0.164 RESID 13 (A): N 123.854 123.854 121.026 2.828 RESID 13 (A): HA 4.243 4.243 4.601 -0.358 RESID 13 (A): CA 52.672 52.672 51.253 1.419 RESID 13 (A): CB 18.923 18.923 20.908 -1.985 RESID 13 (A): H 8.214 8.214 7.791 0.423 RESID 14 (G): N 107.993 107.993 104.494 3.499 RESID 14 (G): CA 44.989 44.989 44.589 0.400 RESID 14 (G): H 8.246 8.246 8.500 -0.254 RESID 15 (A): N 123.594 123.594 122.292 1.302 RESID 15 (A): HA 4.330 4.330 4.047 0.283 RESID 15 (A): CA 52.147 52.147 52.585 -0.438 RESID 15 (A): CB 18.941 18.941 17.690 1.251 RESID 15 (A): H 8.017 8.017 8.080 -0.063 RESID 16 (V): N 119.010 119.010 113.149 5.861 RESID 16 (V): HA 4.036 4.036 3.792 0.244 RESID 16 (V): CA 62.127 62.127 64.009 -1.882 RESID 16 (V): CB 32.727 32.727 31.959 0.768 RESID 16 (V): H 8.060 8.060 8.025 0.035 RESID 17 (E): N 124.211 124.211 120.127 4.084 RESID 17 (E): HA 4.429 4.429 4.333 0.096 RESID 17 (E): CA 57.429 57.429 55.038 2.391 RESID 17 (E): CB 29.421 29.421 30.317 -0.896 RESID 17 (E): H 8.436 8.436 7.707 0.729 RESID 18 (F): HA 4.291 4.291 4.220 0.071 RESID 18 (F): CA 60.955 60.955 59.933 1.022 RESID 18 (F): CB 38.464 38.464 39.363 -0.899 RESID 19 (S): N 112.147 112.147 113.777 -1.630 RESID 19 (S): HA 3.659 3.659 3.848 -0.189 RESID 19 (S): CA 61.576 61.576 61.600 -0.024 RESID 19 (S): CB 61.649 61.649 62.186 -0.537 RESID 19 (S): H 8.871 8.871 8.415 0.456 RESID 20 (D): N 120.916 120.916 120.754 0.162 RESID 20 (D): HA 4.492 4.492 4.557 -0.065 RESID 20 (D): CA 56.696 56.696 56.661 0.035 RESID 20 (D): CB 40.543 40.543 40.620 -0.077 RESID 20 (D): H 7.019 7.019 7.630 -0.611 RESID 21 (V): HA 3.224 3.224 3.649 -0.425 RESID 21 (V): CA 66.801 66.801 66.209 0.592 RESID 21 (V): CB 31.741 31.741 31.983 -0.242 RESID 22 (K): HA 3.435 3.435 3.845 -0.410 RESID 22 (K): CA 60.282 60.282 59.284 0.998 RESID 22 (K): CB 31.283 31.283 31.047 0.236 RESID 23 (T): N 116.224 116.224 117.729 -1.505 RESID 23 (T): HA 3.796 3.796 4.040 -0.244 RESID 23 (T): CA 66.591 66.591 66.925 -0.334 RESID 23 (T): CB 68.361 68.361 68.870 -0.509 RESID 23 (T): H 7.391 7.391 7.286 0.105 RESID 24 (L): HA 4.022 4.022 4.469 -0.447 RESID 24 (L): CA 57.911 57.911 58.057 -0.146 RESID 24 (L): CB 42.110 42.110 41.160 0.950 RESID 24 (L): H 7.699 7.699 7.583 0.116 RESID 25 (L): N 118.389 118.389 118.982 -0.593 RESID 25 (L): HA 4.135 4.135 4.288 -0.153 RESID 25 (L): CA 57.864 57.864 57.564 0.300 RESID 25 (L): CB 42.653 42.653 41.751 0.902 RESID 25 (L): H 8.331 8.331 7.545 0.786 RESID 26 (K): N 118.433 118.433 120.022 -1.589 RESID 26 (K): HA 3.833 3.833 4.022 -0.189 RESID 26 (K): CA 60.095 60.095 58.995 1.101 RESID 26 (K): CB 31.623 31.623 32.407 -0.784 RESID 26 (K): H 8.464 8.464 8.107 0.357 RESID 27 (E): N 120.838 120.838 119.400 1.438 RESID 27 (E): HA 3.945 3.945 4.252 -0.307 RESID 27 (E): CA 59.509 59.509 58.442 1.067 RESID 27 (E): CB 29.199 29.199 29.237 -0.038 RESID 27 (E): H 8.246 8.246 8.761 -0.515 RESID 28 (W): N 122.200 122.200 121.709 0.491 RESID 28 (W): HA 4.597 4.597 4.589 0.008 RESID 28 (W): CA 59.443 59.443 60.462 -1.019 RESID 28 (W): CB 29.083 29.083 29.558 -0.475 RESID 28 (W): H 8.143 8.143 8.071 0.072 RESID 29 (I): N 114.954 114.954 116.937 -1.983 RESID 29 (I): HA 2.742 2.742 3.493 -0.751 RESID 29 (I): CA 62.759 62.759 63.004 -0.245 RESID 29 (I): CB 37.992 37.992 38.373 -0.381 RESID 29 (I): H 7.999 7.999 7.069 0.930 RESID 30 (T): N 106.869 106.869 113.727 -6.858 RESID 30 (T): HA 4.117 4.117 4.105 0.012 RESID 30 (T): CA 63.447 63.447 64.879 -1.432 RESID 30 (T): CB 70.045 70.045 69.204 0.841 RESID 30 (T): H 7.622 7.622 7.687 -0.065 RESID 31 (T): N 111.890 111.890 114.303 -2.413 RESID 31 (T): HA 4.503 4.503 4.127 0.376 RESID 31 (T): CA 63.231 63.231 64.293 -1.062 RESID 31 (T): CB 70.556 70.556 69.153 1.403 RESID 31 (T): H 7.588 7.588 7.941 -0.353 RESID 32 (I): N 123.663 123.663 120.777 2.886 RESID 32 (I): HA 4.499 4.499 4.291 0.208 RESID 32 (I): CA 59.426 59.426 59.729 -0.303 RESID 32 (I): CB 37.378 37.378 38.204 -0.826 RESID 32 (I): H 7.929 7.929 7.497 0.432 RESID 33 (S): N 119.544 119.544 116.550 2.994 RESID 33 (S): HA 4.523 4.523 4.725 -0.202 RESID 33 (S): CA 59.189 59.189 58.442 0.747 RESID 33 (S): CB 63.838 63.838 64.861 -1.022 RESID 33 (S): H 8.418 8.418 8.682 -0.264 RESID 34 (D): HA 4.821 4.821 4.855 -0.034 RESID 34 (D): CA 51.168 51.168 51.318 -0.150 RESID 34 (D): CB 41.139 41.139 41.743 -0.604 RESID 34 (D): H 7.730 7.730 8.206 -0.476 RESID 35 (P): HA 4.167 4.167 4.447 -0.280 RESID 35 (P): CA 62.085 62.085 62.767 -0.682 RESID 35 (P): CB 31.767 31.767 32.609 -0.842 RESID 36 (M): N 121.309 121.309 118.515 2.794 RESID 36 (M): HA 4.565 4.565 4.527 0.038 RESID 36 (M): CA 53.867 53.867 53.895 -0.028 RESID 36 (M): CB 32.411 32.411 34.523 -2.112 RESID 36 (M): H 9.165 9.165 8.334 0.831 RESID 37 (E): N 125.284 125.284 122.292 2.992 RESID 37 (E): HA 3.744 3.744 3.849 -0.105 RESID 37 (E): CA 60.307 60.307 59.499 0.807 RESID 37 (E): CB 29.448 29.448 28.895 0.553 RESID 37 (E): H 9.034 9.034 8.889 0.145 RESID 38 (E): N 116.000 116.000 117.882 -1.882 RESID 38 (E): HA 4.003 4.003 4.101 -0.098 RESID 38 (E): CA 59.588 59.588 58.985 0.603 RESID 38 (E): CB 29.280 29.280 28.890 0.390 RESID 38 (E): H 9.356 9.356 8.815 0.541 RESID 39 (D): N 118.974 118.974 120.900 -1.926 RESID 39 (D): HA 4.493 4.493 4.461 0.032 RESID 39 (D): CA 57.231 57.231 57.083 0.148 RESID 39 (D): CB 41.226 41.226 40.342 0.884 RESID 39 (D): H 7.169 7.169 8.188 -1.019 RESID 40 (I): N 120.269 120.269 119.077 1.192 RESID 40 (I): HA 3.845 3.845 4.062 -0.217 RESID 40 (I): CA 65.345 65.345 64.441 0.904 RESID 40 (I): CB 37.500 37.500 38.044 -0.543 RESID 40 (I): H 7.766 7.766 7.283 0.483 RESID 41 (L): N 118.715 118.715 119.862 -1.147 RESID 41 (L): HA 4.131 4.131 4.085 0.046 RESID 41 (L): CA 57.835 57.835 57.605 0.230 RESID 41 (L): CB 40.819 40.819 41.338 -0.519 RESID 41 (L): H 8.726 8.726 7.565 1.161 RESID 42 (Q): N 119.539 119.539 118.912 0.627 RESID 42 (Q): HA 4.177 4.177 4.091 0.086 RESID 42 (Q): CA 59.241 59.241 58.658 0.583 RESID 42 (Q): CB 28.518 28.518 28.328 0.190 RESID 42 (Q): H 7.768 7.768 8.032 -0.264 RESID 43 (V): N 121.194 121.194 115.780 5.414 RESID 43 (V): HA 3.787 3.787 3.737 0.050 RESID 43 (V): CA 66.760 66.760 65.857 0.903 RESID 43 (V): CB 31.423 31.423 31.216 0.207 RESID 43 (V): H 7.712 7.712 7.390 0.322 RESID 44 (V): N 120.876 120.876 120.115 0.761 RESID 44 (V): HA 3.422 3.422 3.879 -0.457 RESID 44 (V): CA 67.910 67.910 66.227 1.683 RESID 44 (V): CB 31.392 31.392 31.131 0.261 RESID 44 (V): H 8.232 8.232 7.501 0.731 RESID 45 (R): N 120.934 120.934 120.869 0.065 RESID 45 (R): HA 4.148 4.148 4.090 0.058 RESID 45 (R): CA 58.593 58.593 58.707 -0.114 RESID 45 (R): CB 29.608 29.608 29.558 0.050 RESID 45 (R): H 8.489 8.489 7.736 0.753 RESID 46 (Y): N 120.548 120.548 120.920 -0.372 RESID 46 (Y): HA 4.547 4.547 4.225 0.322 RESID 46 (Y): CA 60.926 60.926 61.311 -0.385 RESID 46 (Y): CB 38.447 38.447 38.185 0.262 RESID 46 (Y): H 7.870 7.870 7.860 0.010 RESID 47 (C): N 115.132 115.132 117.176 -2.044 RESID 47 (C): HA 3.738 3.738 3.816 -0.078 RESID 47 (C): CA 64.313 64.313 63.426 0.887 RESID 47 (C): CB 27.744 27.744 27.948 -0.204 RESID 47 (C): H 8.109 8.109 7.723 0.386 RESID 48 (T): N 114.153 114.153 115.633 -1.480 RESID 48 (T): HA 3.877 3.877 4.015 -0.138 RESID 48 (T): CA 66.755 66.755 67.345 -0.590 RESID 48 (T): CB 67.593 67.593 68.238 -0.645 RESID 48 (T): H 8.776 8.776 8.303 0.473 RESID 49 (D): N 126.528 126.528 121.117 5.411 RESID 49 (D): HA 4.425 4.425 4.495 -0.070 RESID 49 (D): CA 57.688 57.688 56.282 1.406 RESID 49 (D): CB 39.249 39.249 40.938 -1.689 RESID 49 (D): H 8.697 8.697 7.897 0.800 RESID 50 (L): HA 3.924 3.924 4.145 -0.221 RESID 50 (L): CA 58.157 58.157 57.471 0.686 RESID 50 (L): CB 41.408 41.408 42.095 -0.687 RESID 51 (I): N 118.832 118.832 117.255 1.577 RESID 51 (I): HA 3.417 3.417 3.719 -0.302 RESID 51 (I): CA 66.261 66.261 65.189 1.072 RESID 51 (I): CB 37.691 37.691 37.347 0.344 RESID 51 (I): H 7.639 7.639 7.508 0.131 RESID 52 (E): N 123.247 123.247 119.183 4.064 RESID 52 (E): HA 4.001 4.001 4.167 -0.166 RESID 52 (E): CA 59.592 59.592 58.637 0.955 RESID 52 (E): CB 29.068 29.068 29.194 -0.126 RESID 52 (E): H 8.506 8.506 8.243 0.263 RESID 53 (E): N 116.384 116.384 116.223 0.161 RESID 53 (E): HA 4.294 4.294 4.453 -0.159 RESID 53 (E): CA 55.907 55.907 55.755 0.152 RESID 53 (E): CB 29.710 29.710 29.669 0.040 RESID 53 (E): H 7.716 7.716 7.668 0.048 RESID 54 (K): N 116.934 116.934 114.457 2.477 RESID 54 (K): HA 3.662 3.662 3.973 -0.311 RESID 54 (K): CA 57.278 57.278 58.106 -0.828 RESID 54 (K): CB 29.785 29.785 30.227 -0.442 RESID 54 (K): H 8.089 8.089 7.511 0.578 RESID 55 (D): N 122.549 122.549 118.973 3.576 RESID 55 (D): HA 5.058 5.058 4.796 0.262 RESID 55 (D): CA 51.306 51.306 53.922 -2.615 RESID 55 (D): CB 38.856 38.856 39.986 -1.130 RESID 55 (D): H 8.497 8.497 8.482 0.015 RESID 56 (L): N 119.627 119.627 116.998 2.629 RESID 56 (L): HA 3.901 3.901 4.365 -0.464 RESID 56 (L): CA 56.528 56.528 55.212 1.316 RESID 56 (L): CB 40.034 40.034 40.280 -0.246 RESID 56 (L): H 7.578 7.578 7.947 -0.369 RESID 57 (E): N 121.433 121.433 120.680 0.753 RESID 57 (E): HA 4.041 4.041 3.845 0.196 RESID 57 (E): CA 59.321 59.321 59.691 -0.370 RESID 57 (E): CB 29.229 29.229 29.064 0.165 RESID 57 (E): H 8.614 8.614 8.530 0.084 RESID 58 (K): N 119.832 119.832 117.363 2.469 RESID 58 (K): HA 3.760 3.760 3.873 -0.113 RESID 58 (K): CA 59.273 59.273 58.720 0.553 RESID 58 (K): CB 32.370 32.370 31.929 0.441 RESID 58 (K): H 7.527 7.527 7.460 0.067 RESID 59 (L): N 117.844 117.844 122.118 -4.274 RESID 59 (L): HA 3.912 3.912 3.975 -0.063 RESID 59 (L): CA 57.865 57.865 57.669 0.196 RESID 59 (L): CB 41.382 41.382 41.475 -0.093 RESID 59 (L): H 7.570 7.570 7.522 0.048 RESID 60 (D): N 117.630 117.630 118.429 -0.799 RESID 60 (D): HA 4.273 4.273 4.290 -0.017 RESID 60 (D): CA 57.695 57.695 57.369 0.326 RESID 60 (D): CB 42.074 42.074 40.789 1.285 RESID 60 (D): H 7.849 7.849 8.041 -0.192 RESID 61 (L): N 116.500 116.500 118.383 -1.883 RESID 61 (L): HA 3.924 3.924 4.139 -0.215 RESID 61 (L): CA 57.886 57.886 57.005 0.881 RESID 61 (L): CB 41.825 41.825 41.605 0.220 RESID 61 (L): H 7.484 7.484 7.213 0.271 RESID 62 (V): N 120.681 120.681 119.068 1.613 RESID 62 (V): HA 3.963 3.963 3.972 -0.009 RESID 62 (V): CA 66.843 66.843 65.861 0.982 RESID 62 (V): CB 31.954 31.954 31.164 0.790 RESID 62 (V): H 8.682 8.682 7.253 1.429 RESID 63 (I): N 122.448 122.448 118.522 3.926 RESID 63 (I): HA 3.995 3.995 3.847 0.148 RESID 63 (I): CA 63.777 63.777 64.554 -0.777 RESID 63 (I): CB 35.707 35.707 36.520 -0.813 RESID 63 (I): H 8.824 8.824 8.334 0.490 RESID 64 (K): N 118.898 118.898 118.717 0.181 RESID 64 (K): HA 3.889 3.889 4.157 -0.268 RESID 64 (K): CA 60.416 60.416 58.950 1.466 RESID 64 (K): CB 32.563 32.563 31.782 0.781 RESID 64 (K): H 8.368 8.368 7.784 0.584 RESID 65 (Y): N 121.217 121.217 121.697 -0.480 RESID 65 (Y): HA 4.330 4.330 4.336 -0.006 RESID 65 (Y): CA 61.779 61.779 61.239 0.540 RESID 65 (Y): CB 38.898 38.898 38.804 0.094 RESID 65 (Y): H 8.200 8.200 7.563 0.637 RESID 66 (M): N 116.741 116.741 118.602 -1.861 RESID 66 (M): HA 3.682 3.682 3.974 -0.292 RESID 66 (M): CA 60.444 60.444 59.372 1.072 RESID 66 (M): CB 33.627 33.627 33.377 0.249 RESID 66 (M): H 8.681 8.681 8.533 0.148 RESID 67 (K): N 119.826 119.826 118.325 1.501 RESID 67 (K): HA 2.637 2.637 3.053 -0.416 RESID 67 (K): CA 59.949 59.949 59.021 0.928 RESID 67 (K): CB 32.596 32.596 31.832 0.764 RESID 67 (K): H 8.563 8.563 8.127 0.436 RESID 68 (R): N 116.343 116.343 117.396 -1.053 RESID 68 (R): HA 3.859 3.859 4.338 -0.479 RESID 68 (R): CA 58.254 58.254 58.054 0.200 RESID 68 (R): CB 29.605 29.605 29.834 -0.229 RESID 68 (R): H 7.117 7.117 7.357 -0.240 RESID 69 (L): N 116.573 116.573 121.596 -5.023 RESID 69 (L): HA 3.847 3.847 4.068 -0.221 RESID 69 (L): CA 56.861 56.861 56.978 -0.117 RESID 69 (L): CB 42.950 42.950 41.995 0.955 RESID 69 (L): H 7.360 7.360 7.362 -0.002 RESID 70 (M): N 115.874 115.874 116.828 -0.954 RESID 70 (M): HA 3.823 3.823 3.788 0.035 RESID 70 (M): CA 59.195 59.195 57.934 1.261 RESID 70 (M): CB 32.315 32.315 31.649 0.665 RESID 70 (M): H 8.769 8.769 8.270 0.499 RESID 71 (Q): N 114.286 114.286 117.529 -3.243 RESID 71 (Q): HA 4.416 4.416 3.944 0.472 RESID 71 (Q): CA 56.527 56.527 58.481 -1.954 RESID 71 (Q): CB 27.446 27.446 28.490 -1.044 RESID 71 (Q): H 7.522 7.522 7.680 -0.158 RESID 72 (Q): N 117.645 117.645 115.760 1.885 RESID 72 (Q): HA 4.198 4.198 4.053 0.145 RESID 72 (Q): CA 56.549 56.549 56.685 -0.136 RESID 72 (Q): CB 28.824 28.824 28.535 0.289 RESID 72 (Q): H 7.279 7.279 7.504 -0.225 RESID 73 (S): N 113.600 113.600 115.583 -1.983 RESID 73 (S): HA 4.504 4.504 4.494 0.010 RESID 73 (S): CA 57.600 57.600 57.692 -0.092 RESID 73 (S): CB 63.542 63.542 65.095 -1.553 RESID 73 (S): H 7.588 7.588 7.465 0.123 RESID 74 (V): N 121.652 121.652 118.433 3.219 RESID 74 (V): HA 4.136 4.136 4.226 -0.090 RESID 74 (V): CA 62.985 62.985 62.420 0.564 RESID 74 (V): CB 31.797 31.797 32.121 -0.324 RESID 74 (V): H 8.300 8.300 8.201 0.099 RESID 75 (E): N 120.481 120.481 121.766 -1.285 RESID 75 (E): HA 4.415 4.415 4.328 0.087 RESID 75 (E): CA 56.061 56.061 57.153 -1.092 RESID 75 (E): CB 29.153 29.153 29.953 -0.800 RESID 75 (E): H 8.486 8.486 8.389 0.097 RESID 76 (S): HA 4.498 4.498 4.220 0.278 RESID 76 (S): CA 59.426 59.426 61.134 -1.708 RESID 76 (S): CB 64.071 64.071 63.319 0.752 RESID 76 (S): H 8.142 8.142 8.889 -0.747 RESID 77 (V): N 122.712 122.712 121.249 1.463 RESID 77 (V): HA 4.036 4.036 3.698 0.338 RESID 77 (V): CA 64.600 64.600 65.708 -1.108 RESID 77 (V): CB 30.843 30.843 31.477 -0.633 RESID 77 (V): H 8.750 8.750 8.086 0.664 RESID 78 (W): N 121.247 121.247 119.293 1.954 RESID 78 (W): HA 4.507 4.507 4.360 0.147 RESID 78 (W): CA 59.753 59.753 60.477 -0.724 RESID 78 (W): CB 29.332 29.332 29.429 -0.097 RESID 78 (W): H 7.837 7.837 7.372 0.465 RESID 79 (N): N 119.032 119.032 118.519 0.513 RESID 79 (N): HA 4.382 4.382 4.551 -0.169 RESID 79 (N): CA 57.406 57.406 56.699 0.707 RESID 79 (N): CB 38.813 38.813 38.495 0.318 RESID 79 (N): H 7.856 7.856 7.926 -0.070 RESID 80 (M): N 117.280 117.280 118.823 -1.543 RESID 80 (M): HA 4.383 4.383 4.269 0.114 RESID 80 (M): CA 58.111 58.111 59.112 -1.001 RESID 80 (M): CB 32.350 32.350 32.558 -0.208 RESID 80 (M): H 7.765 7.765 8.691 -0.926 RESID 81 (A): N 123.582 123.582 122.955 0.627 RESID 81 (A): HA 4.220 4.220 4.037 0.183 RESID 81 (A): CA 54.997 54.997 55.385 -0.388 RESID 81 (A): CB 17.615 17.615 18.182 -0.567 RESID 81 (A): H 8.019 8.019 8.025 -0.006 RESID 82 (F): N 117.853 117.853 119.260 -1.407 RESID 82 (F): HA 4.201 4.201 4.271 -0.070 RESID 82 (F): CA 62.679 62.679 60.354 2.325 RESID 82 (F): CB 38.078 38.078 38.920 -0.842 RESID 82 (F): H 8.455 8.455 8.514 -0.059 RESID 83 (D): N 118.244 118.244 119.896 -1.652 RESID 83 (D): HA 4.250 4.250 3.962 0.288 RESID 83 (D): CA 57.602 57.602 57.426 0.176 RESID 83 (D): CB 40.117 40.117 40.708 -0.591 RESID 83 (D): H 7.615 7.615 7.989 -0.374 RESID 84 (F): N 120.090 120.090 119.725 0.365 RESID 84 (F): HA 4.319 4.319 4.269 0.050 RESID 84 (F): CA 61.110 61.110 61.280 -0.170 RESID 84 (F): CB 39.225 39.225 39.632 -0.407 RESID 84 (F): H 7.849 7.849 7.705 0.144 RESID 85 (I): N 122.915 122.915 120.429 2.486 RESID 85 (I): HA 3.372 3.372 3.663 -0.291 RESID 85 (I): CA 65.864 65.864 66.050 -0.186 RESID 85 (I): CB 38.422 38.422 38.126 0.296 RESID 85 (I): H 8.687 8.687 8.659 0.028 RESID 86 (L): N 119.481 119.481 117.986 1.495 RESID 86 (L): HA 3.715 3.715 3.937 -0.222 RESID 86 (L): CA 57.875 57.875 58.392 -0.517 RESID 86 (L): CB 40.602 40.602 40.713 -0.111 RESID 86 (L): H 8.682 8.682 8.268 0.414 RESID 87 (D): N 118.290 118.290 118.755 -0.465 RESID 87 (D): HA 4.255 4.255 4.200 0.055 RESID 87 (D): CA 57.604 57.604 56.858 0.746 RESID 87 (D): CB 40.580 40.580 40.495 0.086 RESID 87 (D): H 8.301 8.301 7.673 0.628 RESID 88 (N): N 115.606 115.606 117.831 -2.225 RESID 88 (N): HA 4.139 4.139 4.359 -0.220 RESID 88 (N): CA 57.067 57.067 55.999 1.068 RESID 88 (N): CB 39.734 39.734 38.897 0.837 RESID 88 (N): H 7.421 7.421 7.682 -0.261 RESID 89 (V): N 120.092 120.092 117.122 2.970 RESID 89 (V): HA 3.421 3.421 3.936 -0.515 RESID 89 (V): CA 66.777 66.777 65.882 0.895 RESID 89 (V): CB 31.592 31.592 30.842 0.750 RESID 89 (V): H 8.367 8.367 7.734 0.633 RESID 90 (Q): N 118.315 118.315 118.416 -0.101 RESID 90 (Q): HA 4.427 4.427 4.137 0.290 RESID 90 (Q): CA 58.918 58.918 58.422 0.496 RESID 90 (Q): CB 28.471 28.471 28.571 -0.100 RESID 90 (Q): H 8.780 8.780 8.127 0.653 RESID 91 (V): N 118.757 118.757 120.258 -1.501 RESID 91 (V): HA 3.720 3.720 3.729 -0.009 RESID 91 (V): CA 66.303 66.303 66.020 0.283 RESID 91 (V): CB 31.641 31.641 31.689 -0.048 RESID 91 (V): H 7.640 7.640 7.743 -0.103 RESID 92 (V): N 120.289 120.289 120.354 -0.065 RESID 92 (V): HA 3.728 3.728 3.717 0.011 RESID 92 (V): CA 66.270 66.270 66.262 0.008 RESID 92 (V): CB 31.354 31.354 31.530 -0.176 RESID 92 (V): H 7.382 7.382 7.875 -0.493 RESID 93 (L): N 123.817 123.817 115.857 7.960 RESID 93 (L): HA 4.038 4.038 4.267 -0.229 RESID 93 (L): CA 58.777 58.777 57.914 0.862 RESID 93 (L): CB 41.790 41.790 41.055 0.735 RESID 93 (L): H 8.813 8.813 7.406 1.407 RESID 94 (Q): N 119.660 119.660 119.494 0.166 RESID 94 (Q): HA 3.990 3.990 4.280 -0.290 RESID 94 (Q): CA 58.977 58.977 58.541 0.436 RESID 94 (Q): CB 28.270 28.270 28.439 -0.169 RESID 94 (Q): H 8.469 8.469 7.764 0.705 RESID 95 (Q): N 117.593 117.593 116.161 1.432 RESID 95 (Q): HA 4.068 4.068 4.162 -0.094 RESID 95 (Q): CA 57.991 57.991 57.986 0.005 RESID 95 (Q): CB 28.548 28.548 28.778 -0.230 RESID 95 (Q): H 8.088 8.088 7.658 0.430 RESID 96 (T): N 113.065 113.065 112.816 0.249 RESID 96 (T): HA 4.003 4.003 4.208 -0.205 RESID 96 (T): CA 64.857 64.857 64.054 0.803 RESID 96 (T): CB 69.618 69.618 69.469 0.149 RESID 96 (T): H 7.970 7.970 7.627 0.343 RESID 97 (Y): N 118.178 118.178 118.428 -0.250 RESID 97 (Y): HA 4.717 4.717 4.564 0.153 RESID 97 (Y): CA 58.312 58.312 59.715 -1.403 RESID 97 (Y): CB 40.223 40.223 39.786 0.437 RESID 97 (Y): H 8.438 8.438 8.448 -0.010 RESID 98 (G): N 109.735 109.735 104.832 4.903 RESID 98 (G): CA 45.908 45.908 45.070 0.838 RESID 98 (G): H 8.014 8.014 8.174 -0.160 RESID 99 (S): N 114.137 114.137 113.559 0.578 RESID 99 (S): HA 4.642 4.642 4.768 -0.126 RESID 99 (S): CA 57.226 57.226 56.458 0.768 RESID 99 (S): CB 64.294 64.294 65.605 -1.311 RESID 99 (S): H 7.666 7.666 7.857 -0.191 RESID 100 (T): N 110.514 110.514 110.978 -0.464 RESID 100 (T): HA 4.424 4.424 4.479 -0.055 RESID 100 (T): CA 60.964 60.964 60.621 0.343 RESID 100 (T): CB 70.303 70.303 71.348 -1.045 RESID 100 (T): H 7.899 7.899 8.081 -0.181 RESID 101 (L): N 124.047 124.047 121.112 2.935 RESID 101 (L): HA 4.313 4.313 4.426 -0.113 RESID 101 (L): CA 54.930 54.930 53.984 0.946 RESID 101 (L): CB 42.501 42.501 42.935 -0.434 RESID 101 (L): H 8.847 8.847 8.168 0.679 RESID 102 (K): N 124.883 124.883 121.640 3.243 RESID 102 (K): HA 4.415 4.415 4.345 0.070 RESID 102 (K): CA 55.588 55.588 55.760 -0.171 RESID 102 (K): CB 32.596 32.596 32.254 0.342 RESID 102 (K): H 8.578 8.578 8.360 0.218 RESID 103 (V): N 122.753 122.753 127.652 -4.899 RESID 103 (V): HA 4.237 4.237 4.339 -0.102 RESID 103 (V): CA 61.956 61.956 61.290 0.666 RESID 103 (V): CB 32.747 32.747 31.524 1.223 RESID 103 (V): H 8.348 8.348 8.556 -0.208 N HA C CA CB H RESID 10 (P): ----- -0.236 ----- 0.052 1.226 ----- RESID 11 (N): -3.360 0.019 ----- -0.882 -0.550 -0.003 RESID 12 (L): 1.240 -0.065 ----- -1.084 -0.035 -0.164 RESID 13 (A): 2.828 -0.358 ----- 1.419 -1.985 0.423 RESID 14 (G): 3.499 ----- ----- 0.400 ----- -0.254 RESID 15 (A): 1.302 0.283 ----- -0.438 1.251 -0.063 RESID 16 (V): 5.861 0.244 ----- -1.882 0.768 0.035 RESID 17 (E): 4.084 0.096 ----- 2.391 -0.896 0.729 RESID 18 (F): ----- 0.071 ----- 1.022 -0.899 ----- RESID 19 (S): -1.630 -0.189 ----- -0.024 -0.537 0.456 RESID 20 (D): 0.162 -0.065 ----- 0.035 -0.077 -0.611 RESID 21 (V): ----- -0.425 ----- 0.592 -0.242 ----- RESID 22 (K): ----- -0.410 ----- 0.998 0.236 ----- RESID 23 (T): -1.505 -0.244 ----- -0.334 -0.509 0.105 RESID 24 (L): ----- -0.447 ----- -0.146 0.950 0.116 RESID 25 (L): -0.593 -0.153 ----- 0.300 0.902 0.786 RESID 26 (K): -1.589 -0.189 ----- 1.101 -0.784 0.357 RESID 27 (E): 1.438 -0.307 ----- 1.067 -0.038 -0.515 RESID 28 (W): 0.491 0.008 ----- -1.019 -0.475 0.072 RESID 29 (I): -1.983 -0.751 ----- -0.245 -0.381 0.930 RESID 30 (T): -6.858 0.012 ----- -1.432 0.841 -0.065 RESID 31 (T): -2.413 0.376 ----- -1.062 1.403 -0.353 RESID 32 (I): 2.886 0.208 ----- -0.303 -0.826 0.432 RESID 33 (S): 2.994 -0.202 ----- 0.747 -1.022 -0.264 RESID 34 (D): ----- -0.034 ----- -0.150 -0.604 -0.476 RESID 35 (P): ----- -0.280 ----- -0.682 -0.842 ----- RESID 36 (M): 2.794 0.038 ----- -0.028 -2.112 0.831 RESID 37 (E): 2.992 -0.105 ----- 0.807 0.553 0.145 RESID 38 (E): -1.882 -0.098 ----- 0.603 0.390 0.541 RESID 39 (D): -1.926 0.032 ----- 0.148 0.884 -1.019 RESID 40 (I): 1.192 -0.217 ----- 0.904 -0.543 0.483 RESID 41 (L): -1.147 0.046 ----- 0.230 -0.519 1.161 RESID 42 (Q): 0.627 0.086 ----- 0.583 0.190 -0.264 RESID 43 (V): 5.414 0.050 ----- 0.903 0.207 0.322 RESID 44 (V): 0.761 -0.457 ----- 1.683 0.261 0.731 RESID 45 (R): 0.065 0.058 ----- -0.114 0.050 0.753 RESID 46 (Y): -0.372 0.322 ----- -0.385 0.262 0.010 RESID 47 (C): -2.044 -0.078 ----- 0.887 -0.204 0.386 RESID 48 (T): -1.480 -0.138 ----- -0.590 -0.645 0.473 RESID 49 (D): 5.411 -0.070 ----- 1.406 -1.689 0.800 RESID 50 (L): ----- -0.221 ----- 0.686 -0.687 ----- RESID 51 (I): 1.577 -0.302 ----- 1.072 0.344 0.131 RESID 52 (E): 4.064 -0.166 ----- 0.955 -0.126 0.263 RESID 53 (E): 0.161 -0.159 ----- 0.152 0.040 0.048 RESID 54 (K): 2.477 -0.311 ----- -0.828 -0.442 0.578 RESID 55 (D): 3.576 0.262 ----- -2.615 -1.130 0.015 RESID 56 (L): 2.629 -0.464 ----- 1.316 -0.246 -0.369 RESID 57 (E): 0.753 0.196 ----- -0.370 0.165 0.084 RESID 58 (K): 2.469 -0.113 ----- 0.553 0.441 0.067 RESID 59 (L): -4.274 -0.063 ----- 0.196 -0.093 0.048 RESID 60 (D): -0.799 -0.017 ----- 0.326 1.285 -0.192 RESID 61 (L): -1.883 -0.215 ----- 0.881 0.220 0.271 RESID 62 (V): 1.613 -0.009 ----- 0.982 0.790 1.429 RESID 63 (I): 3.926 0.148 ----- -0.777 -0.813 0.490 RESID 64 (K): 0.181 -0.268 ----- 1.466 0.781 0.584 RESID 65 (Y): -0.480 -0.006 ----- 0.540 0.094 0.637 RESID 66 (M): -1.861 -0.292 ----- 1.072 0.249 0.148 RESID 67 (K): 1.501 -0.416 ----- 0.928 0.764 0.436 RESID 68 (R): -1.053 -0.479 ----- 0.200 -0.229 -0.240 RESID 69 (L): -5.023 -0.221 ----- -0.117 0.955 -0.002 RESID 70 (M): -0.954 0.035 ----- 1.261 0.665 0.499 RESID 71 (Q): -3.243 0.472 ----- -1.954 -1.044 -0.158 RESID 72 (Q): 1.885 0.145 ----- -0.136 0.289 -0.225 RESID 73 (S): -1.983 0.010 ----- -0.092 -1.553 0.123 RESID 74 (V): 3.219 -0.090 ----- 0.564 -0.324 0.099 RESID 75 (E): -1.285 0.087 ----- -1.092 -0.800 0.097 RESID 76 (S): ----- 0.278 ----- -1.708 0.752 -0.747 RESID 77 (V): 1.463 0.338 ----- -1.108 -0.633 0.664 RESID 78 (W): 1.954 0.147 ----- -0.724 -0.097 0.465 RESID 79 (N): 0.513 -0.169 ----- 0.707 0.318 -0.070 RESID 80 (M): -1.543 0.114 ----- -1.001 -0.208 -0.926 RESID 81 (A): 0.627 0.183 ----- -0.388 -0.567 -0.006 RESID 82 (F): -1.407 -0.070 ----- 2.325 -0.842 -0.059 RESID 83 (D): -1.652 0.288 ----- 0.176 -0.591 -0.374 RESID 84 (F): 0.365 0.050 ----- -0.170 -0.407 0.144 RESID 85 (I): 2.486 -0.291 ----- -0.186 0.296 0.028 RESID 86 (L): 1.495 -0.222 ----- -0.517 -0.111 0.414 RESID 87 (D): -0.465 0.055 ----- 0.746 0.086 0.628 RESID 88 (N): -2.225 -0.220 ----- 1.068 0.837 -0.261 RESID 89 (V): 2.970 -0.515 ----- 0.895 0.750 0.633 RESID 90 (Q): -0.101 0.290 ----- 0.496 -0.100 0.653 RESID 91 (V): -1.501 -0.009 ----- 0.283 -0.048 -0.103 RESID 92 (V): -0.065 0.011 ----- 0.008 -0.176 -0.493 RESID 93 (L): 7.960 -0.229 ----- 0.862 0.735 1.407 RESID 94 (Q): 0.166 -0.290 ----- 0.436 -0.169 0.705 RESID 95 (Q): 1.432 -0.094 ----- 0.005 -0.230 0.430 RESID 96 (T): 0.249 -0.205 ----- 0.803 0.149 0.343 RESID 97 (Y): -0.250 0.153 ----- -1.403 0.437 -0.010 RESID 98 (G): 4.903 ----- ----- 0.838 ----- -0.160 RESID 99 (S): 0.578 -0.126 ----- 0.768 -1.311 -0.191 RESID 100 (T): -0.464 -0.055 ----- 0.343 -1.045 -0.181 RESID 101 (L): 2.935 -0.113 ----- 0.946 -0.434 0.679 RESID 102 (K): 3.243 0.070 ----- -0.171 0.342 0.218 RESID 103 (V): -4.899 -0.102 ----- 0.666 1.223 -0.208 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 86 Average Difference: -0.480 +/- 2.598 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 97 Average Difference: 0.066 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 95 Average Difference: -0.175 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.740 ppm Count: 93 Average Difference: 0.091 +/- 0.739 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 89 Average Difference: -0.172 +/- 0.464 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.884 -2.539 RESID 9 (A): HA 4.549 4.549 4.877 -0.328 RESID 9 (A): CA 50.151 50.151 50.926 -0.775 RESID 9 (A): CB 18.185 18.185 19.108 -0.923 RESID 9 (A): H 7.992 7.992 8.291 -0.299 RESID 10 (P): HA 4.299 4.299 4.460 -0.161 RESID 10 (P): CA 62.937 62.937 62.057 0.880 RESID 10 (P): CB 31.902 31.902 32.291 -0.390 RESID 11 (N): N 117.877 117.877 118.525 -0.648 RESID 11 (N): HA 4.646 4.646 4.770 -0.124 RESID 11 (N): CA 53.077 53.077 52.973 0.104 RESID 11 (N): CB 38.590 38.590 37.423 1.167 RESID 11 (N): H 8.467 8.467 8.521 -0.054 RESID 12 (L): N 122.874 122.874 122.613 0.261 RESID 12 (L): HA 4.290 4.290 4.559 -0.269 RESID 12 (L): CA 55.170 55.170 54.277 0.893 RESID 12 (L): CB 42.131 42.131 43.218 -1.087 RESID 12 (L): H 8.196 8.196 7.665 0.531 RESID 13 (A): N 123.854 123.854 125.325 -1.471 RESID 13 (A): HA 4.243 4.243 4.057 0.186 RESID 13 (A): CA 52.672 52.672 53.946 -1.274 RESID 13 (A): CB 18.923 18.923 18.628 0.295 RESID 13 (A): H 8.214 8.214 8.600 -0.386 RESID 14 (G): N 107.993 107.993 106.132 1.861 RESID 14 (G): CA 44.989 44.989 45.186 -0.197 RESID 14 (G): H 8.246 8.246 8.299 -0.053 RESID 15 (A): N 123.594 123.594 121.264 2.330 RESID 15 (A): HA 4.330 4.330 4.296 0.034 RESID 15 (A): CA 52.147 52.147 51.748 0.399 RESID 15 (A): CB 18.941 18.941 20.049 -1.108 RESID 15 (A): H 8.017 8.017 7.555 0.462 RESID 16 (V): N 119.010 119.010 118.752 0.258 RESID 16 (V): HA 4.036 4.036 4.316 -0.280 RESID 16 (V): CA 62.127 62.127 62.924 -0.797 RESID 16 (V): CB 32.727 32.727 32.815 -0.088 RESID 16 (V): H 8.060 8.060 8.176 -0.116 RESID 17 (E): N 124.211 124.211 119.914 4.297 RESID 17 (E): HA 4.429 4.429 4.539 -0.110 RESID 17 (E): CA 57.429 57.429 55.214 2.215 RESID 17 (E): CB 29.421 29.421 30.492 -1.071 RESID 17 (E): H 8.436 8.436 8.032 0.404 RESID 18 (F): HA 4.291 4.291 4.179 0.112 RESID 18 (F): CA 60.955 60.955 60.974 -0.019 RESID 18 (F): CB 38.464 38.464 39.105 -0.641 RESID 19 (S): N 112.147 112.147 114.105 -1.958 RESID 19 (S): HA 3.659 3.659 3.907 -0.248 RESID 19 (S): CA 61.576 61.576 61.845 -0.269 RESID 19 (S): CB 61.649 61.649 62.499 -0.850 RESID 19 (S): H 8.871 8.871 8.320 0.551 RESID 20 (D): N 120.916 120.916 121.371 -0.455 RESID 20 (D): HA 4.492 4.492 4.494 -0.002 RESID 20 (D): CA 56.696 56.696 56.579 0.117 RESID 20 (D): CB 40.543 40.543 41.022 -0.479 RESID 20 (D): H 7.019 7.019 7.538 -0.519 RESID 21 (V): HA 3.224 3.224 3.419 -0.195 RESID 21 (V): CA 66.801 66.801 66.848 -0.047 RESID 21 (V): CB 31.741 31.741 31.509 0.232 RESID 22 (K): HA 3.435 3.435 3.805 -0.370 RESID 22 (K): CA 60.282 60.282 59.370 0.912 RESID 22 (K): CB 31.283 31.283 31.141 0.142 RESID 23 (T): N 116.224 116.224 118.014 -1.790 RESID 23 (T): HA 3.796 3.796 4.050 -0.254 RESID 23 (T): CA 66.591 66.591 67.130 -0.539 RESID 23 (T): CB 68.361 68.361 68.859 -0.498 RESID 23 (T): H 7.391 7.391 7.201 0.190 RESID 24 (L): HA 4.022 4.022 4.293 -0.271 RESID 24 (L): CA 57.911 57.911 58.129 -0.218 RESID 24 (L): CB 42.110 42.110 41.129 0.981 RESID 24 (L): H 7.699 7.699 8.488 -0.789 RESID 25 (L): N 118.389 118.389 120.381 -1.992 RESID 25 (L): HA 4.135 4.135 4.223 -0.088 RESID 25 (L): CA 57.864 57.864 58.218 -0.353 RESID 25 (L): CB 42.653 42.653 41.753 0.900 RESID 25 (L): H 8.331 8.331 8.137 0.194 RESID 26 (K): N 118.433 118.433 119.019 -0.586 RESID 26 (K): HA 3.833 3.833 3.958 -0.125 RESID 26 (K): CA 60.095 60.095 59.059 1.036 RESID 26 (K): CB 31.623 31.623 32.322 -0.699 RESID 26 (K): H 8.464 8.464 8.242 0.222 RESID 27 (E): N 120.838 120.838 119.870 0.968 RESID 27 (E): HA 3.945 3.945 4.235 -0.290 RESID 27 (E): CA 59.509 59.509 58.651 0.858 RESID 27 (E): CB 29.199 29.199 29.787 -0.588 RESID 27 (E): H 8.246 8.246 8.526 -0.280 RESID 28 (W): N 122.200 122.200 121.170 1.030 RESID 28 (W): HA 4.597 4.597 4.608 -0.011 RESID 28 (W): CA 59.443 59.443 60.779 -1.336 RESID 28 (W): CB 29.083 29.083 29.519 -0.436 RESID 28 (W): H 8.143 8.143 8.371 -0.229 RESID 29 (I): N 114.954 114.954 116.828 -1.874 RESID 29 (I): HA 2.742 2.742 3.436 -0.694 RESID 29 (I): CA 62.759 62.759 62.342 0.417 RESID 29 (I): CB 37.992 37.992 38.133 -0.141 RESID 29 (I): H 7.999 7.999 7.236 0.763 RESID 30 (T): N 106.869 106.869 112.980 -6.111 RESID 30 (T): HA 4.117 4.117 4.188 -0.071 RESID 30 (T): CA 63.447 63.447 64.144 -0.697 RESID 30 (T): CB 70.045 70.045 69.214 0.831 RESID 30 (T): H 7.622 7.622 7.613 0.009 RESID 31 (T): N 111.890 111.890 114.959 -3.069 RESID 31 (T): HA 4.503 4.503 4.125 0.378 RESID 31 (T): CA 63.231 63.231 64.552 -1.321 RESID 31 (T): CB 70.556 70.556 69.013 1.543 RESID 31 (T): H 7.588 7.588 8.147 -0.559 RESID 32 (I): N 123.663 123.663 122.794 0.869 RESID 32 (I): HA 4.499 4.499 4.300 0.199 RESID 32 (I): CA 59.426 59.426 60.253 -0.827 RESID 32 (I): CB 37.378 37.378 38.102 -0.724 RESID 32 (I): H 7.929 7.929 7.516 0.413 RESID 33 (S): N 119.544 119.544 120.162 -0.618 RESID 33 (S): HA 4.523 4.523 4.838 -0.315 RESID 33 (S): CA 59.189 59.189 57.094 2.095 RESID 33 (S): CB 63.838 63.838 65.131 -1.293 RESID 33 (S): H 8.418 8.418 8.283 0.135 RESID 34 (D): HA 4.821 4.821 3.973 0.848 RESID 34 (D): CA 51.168 51.168 53.661 -2.493 RESID 34 (D): CB 41.139 41.139 40.950 0.189 RESID 34 (D): H 7.730 7.730 8.662 -0.932 RESID 35 (P): HA 4.167 4.167 4.407 -0.240 RESID 35 (P): CA 62.085 62.085 62.918 -0.833 RESID 35 (P): CB 31.767 31.767 32.610 -0.843 RESID 36 (M): N 121.309 121.309 116.788 4.521 RESID 36 (M): HA 4.565 4.565 4.835 -0.270 RESID 36 (M): CA 53.867 53.867 53.094 0.773 RESID 36 (M): CB 32.411 32.411 35.235 -2.824 RESID 36 (M): H 9.165 9.165 8.099 1.066 RESID 37 (E): N 125.284 125.284 120.856 4.428 RESID 37 (E): HA 3.744 3.744 3.905 -0.161 RESID 37 (E): CA 60.307 60.307 59.838 0.469 RESID 37 (E): CB 29.448 29.448 28.818 0.630 RESID 37 (E): H 9.034 9.034 8.888 0.146 RESID 38 (E): N 116.000 116.000 118.080 -2.080 RESID 38 (E): HA 4.003 4.003 4.060 -0.057 RESID 38 (E): CA 59.588 59.588 59.029 0.559 RESID 38 (E): CB 29.280 29.280 28.864 0.416 RESID 38 (E): H 9.356 9.356 8.896 0.460 RESID 39 (D): N 118.974 118.974 120.943 -1.969 RESID 39 (D): HA 4.493 4.493 4.490 0.003 RESID 39 (D): CA 57.231 57.231 57.705 -0.474 RESID 39 (D): CB 41.226 41.226 41.077 0.149 RESID 39 (D): H 7.169 7.169 8.127 -0.958 RESID 40 (I): N 120.269 120.269 120.291 -0.022 RESID 40 (I): HA 3.845 3.845 3.916 -0.071 RESID 40 (I): CA 65.345 65.345 65.341 0.004 RESID 40 (I): CB 37.500 37.500 37.984 -0.484 RESID 40 (I): H 7.766 7.766 7.585 0.181 RESID 41 (L): N 118.715 118.715 118.933 -0.218 RESID 41 (L): HA 4.131 4.131 4.128 0.003 RESID 41 (L): CA 57.835 57.835 57.822 0.013 RESID 41 (L): CB 40.819 40.819 41.410 -0.591 RESID 41 (L): H 8.726 8.726 8.527 0.199 RESID 42 (Q): N 119.539 119.539 118.742 0.797 RESID 42 (Q): HA 4.177 4.177 4.086 0.091 RESID 42 (Q): CA 59.241 59.241 58.847 0.394 RESID 42 (Q): CB 28.518 28.518 28.304 0.214 RESID 42 (Q): H 7.768 7.768 7.395 0.373 RESID 43 (V): N 121.194 121.194 115.819 5.375 RESID 43 (V): HA 3.787 3.787 3.783 0.004 RESID 43 (V): CA 66.760 66.760 66.056 0.704 RESID 43 (V): CB 31.423 31.423 31.158 0.265 RESID 43 (V): H 7.712 7.712 7.635 0.077 RESID 44 (V): N 120.876 120.876 120.412 0.464 RESID 44 (V): HA 3.422 3.422 3.763 -0.341 RESID 44 (V): CA 67.910 67.910 66.293 1.617 RESID 44 (V): CB 31.392 31.392 31.018 0.374 RESID 44 (V): H 8.232 8.232 7.480 0.752 RESID 45 (R): N 120.934 120.934 119.763 1.171 RESID 45 (R): HA 4.148 4.148 4.100 0.048 RESID 45 (R): CA 58.593 58.593 58.775 -0.182 RESID 45 (R): CB 29.608 29.608 29.283 0.325 RESID 45 (R): H 8.489 8.489 7.712 0.777 RESID 46 (Y): N 120.548 120.548 121.521 -0.973 RESID 46 (Y): HA 4.547 4.547 4.265 0.282 RESID 46 (Y): CA 60.926 60.926 60.608 0.318 RESID 46 (Y): CB 38.447 38.447 38.023 0.424 RESID 46 (Y): H 7.870 7.870 7.822 0.048 RESID 47 (C): N 115.132 115.132 117.623 -2.491 RESID 47 (C): HA 3.738 3.738 3.620 0.118 RESID 47 (C): CA 64.313 64.313 62.515 1.798 RESID 47 (C): CB 27.744 27.744 26.404 1.340 RESID 47 (C): H 8.109 8.109 7.707 0.402 RESID 48 (T): N 114.153 114.153 117.379 -3.226 RESID 48 (T): HA 3.877 3.877 3.941 -0.064 RESID 48 (T): CA 66.755 66.755 67.571 -0.816 RESID 48 (T): CB 67.593 67.593 68.308 -0.715 RESID 48 (T): H 8.776 8.776 8.388 0.388 RESID 49 (D): N 126.528 126.528 121.055 5.473 RESID 49 (D): HA 4.425 4.425 4.439 -0.014 RESID 49 (D): CA 57.688 57.688 57.005 0.682 RESID 49 (D): CB 39.249 39.249 40.328 -1.079 RESID 49 (D): H 8.697 8.697 8.383 0.314 RESID 50 (L): HA 3.924 3.924 4.326 -0.402 RESID 50 (L): CA 58.157 58.157 57.626 0.531 RESID 50 (L): CB 41.408 41.408 42.098 -0.690 RESID 51 (I): N 118.832 118.832 117.621 1.211 RESID 51 (I): HA 3.417 3.417 3.707 -0.290 RESID 51 (I): CA 66.261 66.261 64.873 1.388 RESID 51 (I): CB 37.691 37.691 37.503 0.188 RESID 51 (I): H 7.639 7.639 7.496 0.143 RESID 52 (E): N 123.247 123.247 119.459 3.788 RESID 52 (E): HA 4.001 4.001 4.170 -0.169 RESID 52 (E): CA 59.592 59.592 58.667 0.925 RESID 52 (E): CB 29.068 29.068 29.068 0.000 RESID 52 (E): H 8.506 8.506 7.960 0.546 RESID 53 (E): N 116.384 116.384 116.386 -0.002 RESID 53 (E): HA 4.294 4.294 4.453 -0.159 RESID 53 (E): CA 55.907 55.907 55.805 0.102 RESID 53 (E): CB 29.710 29.710 29.712 -0.002 RESID 53 (E): H 7.716 7.716 7.581 0.135 RESID 54 (K): N 116.934 116.934 114.349 2.585 RESID 54 (K): HA 3.662 3.662 3.987 -0.325 RESID 54 (K): CA 57.278 57.278 58.128 -0.850 RESID 54 (K): CB 29.785 29.785 30.145 -0.360 RESID 54 (K): H 8.089 8.089 7.537 0.552 RESID 55 (D): N 122.549 122.549 118.740 3.809 RESID 55 (D): HA 5.058 5.058 4.841 0.217 RESID 55 (D): CA 51.306 51.306 53.988 -2.682 RESID 55 (D): CB 38.856 38.856 40.110 -1.254 RESID 55 (D): H 8.497 8.497 8.363 0.134 RESID 56 (L): N 119.627 119.627 117.877 1.750 RESID 56 (L): HA 3.901 3.901 4.208 -0.307 RESID 56 (L): CA 56.528 56.528 55.875 0.653 RESID 56 (L): CB 40.034 40.034 40.121 -0.087 RESID 56 (L): H 7.578 7.578 7.921 -0.343 RESID 57 (E): N 121.433 121.433 120.596 0.837 RESID 57 (E): HA 4.041 4.041 3.841 0.200 RESID 57 (E): CA 59.321 59.321 59.663 -0.342 RESID 57 (E): CB 29.229 29.229 28.931 0.298 RESID 57 (E): H 8.614 8.614 8.442 0.172 RESID 58 (K): N 119.832 119.832 117.789 2.043 RESID 58 (K): HA 3.760 3.760 3.901 -0.141 RESID 58 (K): CA 59.273 59.273 59.127 0.146 RESID 58 (K): CB 32.370 32.370 32.414 -0.044 RESID 58 (K): H 7.527 7.527 7.391 0.136 RESID 59 (L): N 117.844 117.844 121.593 -3.749 RESID 59 (L): HA 3.912 3.912 3.942 -0.030 RESID 59 (L): CA 57.865 57.865 57.858 0.007 RESID 59 (L): CB 41.382 41.382 41.527 -0.145 RESID 59 (L): H 7.570 7.570 7.628 -0.058 RESID 60 (D): N 117.630 117.630 118.492 -0.862 RESID 60 (D): HA 4.273 4.273 4.282 -0.009 RESID 60 (D): CA 57.695 57.695 57.461 0.234 RESID 60 (D): CB 42.074 42.074 40.808 1.266 RESID 60 (D): H 7.849 7.849 8.061 -0.212 RESID 61 (L): N 116.500 116.500 118.127 -1.627 RESID 61 (L): HA 3.924 3.924 4.109 -0.185 RESID 61 (L): CA 57.886 57.886 56.954 0.932 RESID 61 (L): CB 41.825 41.825 41.722 0.103 RESID 61 (L): H 7.484 7.484 7.339 0.145 RESID 62 (V): N 120.681 120.681 120.108 0.573 RESID 62 (V): HA 3.963 3.963 3.926 0.037 RESID 62 (V): CA 66.843 66.843 66.513 0.331 RESID 62 (V): CB 31.954 31.954 31.771 0.183 RESID 62 (V): H 8.682 8.682 7.274 1.408 RESID 63 (I): N 122.448 122.448 119.026 3.422 RESID 63 (I): HA 3.995 3.995 3.842 0.153 RESID 63 (I): CA 63.777 63.777 64.870 -1.093 RESID 63 (I): CB 35.707 35.707 36.448 -0.741 RESID 63 (I): H 8.824 8.824 8.402 0.422 RESID 64 (K): N 118.898 118.898 118.762 0.136 RESID 64 (K): HA 3.889 3.889 4.147 -0.258 RESID 64 (K): CA 60.416 60.416 59.097 1.319 RESID 64 (K): CB 32.563 32.563 31.736 0.827 RESID 64 (K): H 8.368 8.368 8.025 0.343 RESID 65 (Y): N 121.217 121.217 121.690 -0.473 RESID 65 (Y): HA 4.330 4.330 4.364 -0.034 RESID 65 (Y): CA 61.779 61.779 60.913 0.866 RESID 65 (Y): CB 38.898 38.898 38.669 0.229 RESID 65 (Y): H 8.200 8.200 7.437 0.763 RESID 66 (M): N 116.741 116.741 118.836 -2.095 RESID 66 (M): HA 3.682 3.682 3.976 -0.294 RESID 66 (M): CA 60.444 60.444 59.470 0.974 RESID 66 (M): CB 33.627 33.627 33.443 0.184 RESID 66 (M): H 8.681 8.681 8.812 -0.131 RESID 67 (K): N 119.826 119.826 118.164 1.662 RESID 67 (K): HA 2.637 2.637 3.133 -0.496 RESID 67 (K): CA 59.949 59.949 59.040 0.909 RESID 67 (K): CB 32.596 32.596 31.827 0.769 RESID 67 (K): H 8.563 8.563 8.155 0.408 RESID 68 (R): N 116.343 116.343 117.502 -1.159 RESID 68 (R): HA 3.859 3.859 4.181 -0.322 RESID 68 (R): CA 58.254 58.254 58.073 0.181 RESID 68 (R): CB 29.605 29.605 29.899 -0.294 RESID 68 (R): H 7.117 7.117 7.427 -0.310 RESID 69 (L): N 116.573 116.573 121.604 -5.031 RESID 69 (L): HA 3.847 3.847 4.100 -0.253 RESID 69 (L): CA 56.861 56.861 56.896 -0.035 RESID 69 (L): CB 42.950 42.950 42.014 0.936 RESID 69 (L): H 7.360 7.360 7.414 -0.054 RESID 70 (M): N 115.874 115.874 117.061 -1.187 RESID 70 (M): HA 3.823 3.823 3.820 0.003 RESID 70 (M): CA 59.195 59.195 58.047 1.147 RESID 70 (M): CB 32.315 32.315 31.717 0.598 RESID 70 (M): H 8.769 8.769 8.292 0.477 RESID 71 (Q): N 114.286 114.286 117.403 -3.117 RESID 71 (Q): HA 4.416 4.416 3.956 0.460 RESID 71 (Q): CA 56.527 56.527 58.386 -1.859 RESID 71 (Q): CB 27.446 27.446 28.573 -1.127 RESID 71 (Q): H 7.522 7.522 7.651 -0.129 RESID 72 (Q): N 117.645 117.645 115.757 1.888 RESID 72 (Q): HA 4.198 4.198 4.071 0.127 RESID 72 (Q): CA 56.549 56.549 56.629 -0.080 RESID 72 (Q): CB 28.824 28.824 28.571 0.253 RESID 72 (Q): H 7.279 7.279 7.551 -0.272 RESID 73 (S): N 113.600 113.600 114.598 -0.998 RESID 73 (S): HA 4.504 4.504 4.411 0.093 RESID 73 (S): CA 57.600 57.600 57.502 0.097 RESID 73 (S): CB 63.542 63.542 64.545 -1.003 RESID 73 (S): H 7.588 7.588 7.363 0.225 RESID 74 (V): N 121.652 121.652 116.595 5.057 RESID 74 (V): HA 4.136 4.136 4.298 -0.162 RESID 74 (V): CA 62.985 62.985 62.107 0.878 RESID 74 (V): CB 31.797 31.797 32.487 -0.690 RESID 74 (V): H 8.300 8.300 8.143 0.157 RESID 75 (E): N 120.481 120.481 122.080 -1.599 RESID 75 (E): HA 4.415 4.415 4.272 0.143 RESID 75 (E): CA 56.061 56.061 56.527 -0.466 RESID 75 (E): CB 29.153 29.153 29.635 -0.482 RESID 75 (E): H 8.486 8.486 7.984 0.502 RESID 76 (S): HA 4.498 4.498 4.193 0.305 RESID 76 (S): CA 59.426 59.426 61.874 -2.448 RESID 76 (S): CB 64.071 64.071 63.093 0.978 RESID 76 (S): H 8.142 8.142 8.943 -0.801 RESID 77 (V): N 122.712 122.712 121.661 1.051 RESID 77 (V): HA 4.036 4.036 3.761 0.275 RESID 77 (V): CA 64.600 64.600 65.958 -1.358 RESID 77 (V): CB 30.843 30.843 31.698 -0.855 RESID 77 (V): H 8.750 8.750 7.945 0.805 RESID 78 (W): N 121.247 121.247 119.515 1.732 RESID 78 (W): HA 4.507 4.507 4.344 0.163 RESID 78 (W): CA 59.753 59.753 61.003 -1.250 RESID 78 (W): CB 29.332 29.332 29.434 -0.102 RESID 78 (W): H 7.837 7.837 7.686 0.151 RESID 79 (N): N 119.032 119.032 118.271 0.761 RESID 79 (N): HA 4.382 4.382 4.586 -0.204 RESID 79 (N): CA 57.406 57.406 56.589 0.817 RESID 79 (N): CB 38.813 38.813 38.475 0.338 RESID 79 (N): H 7.856 7.856 7.956 -0.100 RESID 80 (M): N 117.280 117.280 118.496 -1.216 RESID 80 (M): HA 4.383 4.383 4.348 0.035 RESID 80 (M): CA 58.111 58.111 58.079 0.032 RESID 80 (M): CB 32.350 32.350 31.873 0.477 RESID 80 (M): H 7.765 7.765 8.587 -0.822 RESID 81 (A): N 123.582 123.582 122.773 0.809 RESID 81 (A): HA 4.220 4.220 4.138 0.082 RESID 81 (A): CA 54.997 54.997 55.180 -0.183 RESID 81 (A): CB 17.615 17.615 17.948 -0.333 RESID 81 (A): H 8.019 8.019 7.888 0.131 RESID 82 (F): N 117.853 117.853 119.536 -1.683 RESID 82 (F): HA 4.201 4.201 4.280 -0.079 RESID 82 (F): CA 62.679 62.679 60.339 2.340 RESID 82 (F): CB 38.078 38.078 38.964 -0.886 RESID 82 (F): H 8.455 8.455 8.281 0.174 RESID 83 (D): N 118.244 118.244 119.869 -1.625 RESID 83 (D): HA 4.250 4.250 3.987 0.263 RESID 83 (D): CA 57.602 57.602 57.235 0.367 RESID 83 (D): CB 40.117 40.117 40.569 -0.452 RESID 83 (D): H 7.615 7.615 7.943 -0.328 RESID 84 (F): N 120.090 120.090 120.131 -0.041 RESID 84 (F): HA 4.319 4.319 4.257 0.062 RESID 84 (F): CA 61.110 61.110 61.242 -0.132 RESID 84 (F): CB 39.225 39.225 39.533 -0.308 RESID 84 (F): H 7.849 7.849 7.547 0.302 RESID 85 (I): N 122.915 122.915 120.278 2.637 RESID 85 (I): HA 3.372 3.372 3.589 -0.217 RESID 85 (I): CA 65.864 65.864 66.034 -0.170 RESID 85 (I): CB 38.422 38.422 38.100 0.322 RESID 85 (I): H 8.687 8.687 8.595 0.092 RESID 86 (L): N 119.481 119.481 118.071 1.410 RESID 86 (L): HA 3.715 3.715 3.893 -0.178 RESID 86 (L): CA 57.875 57.875 58.364 -0.489 RESID 86 (L): CB 40.602 40.602 40.607 -0.005 RESID 86 (L): H 8.682 8.682 8.244 0.438 RESID 87 (D): N 118.290 118.290 118.808 -0.518 RESID 87 (D): HA 4.255 4.255 4.216 0.039 RESID 87 (D): CA 57.604 57.604 57.100 0.504 RESID 87 (D): CB 40.580 40.580 40.469 0.111 RESID 87 (D): H 8.301 8.301 7.814 0.487 RESID 88 (N): N 115.606 115.606 117.895 -2.289 RESID 88 (N): HA 4.139 4.139 4.353 -0.214 RESID 88 (N): CA 57.067 57.067 56.226 0.841 RESID 88 (N): CB 39.734 39.734 38.947 0.787 RESID 88 (N): H 7.421 7.421 7.578 -0.157 RESID 89 (V): N 120.092 120.092 117.158 2.934 RESID 89 (V): HA 3.421 3.421 3.789 -0.368 RESID 89 (V): CA 66.777 66.777 65.686 1.091 RESID 89 (V): CB 31.592 31.592 31.622 -0.030 RESID 89 (V): H 8.367 8.367 7.814 0.553 RESID 90 (Q): N 118.315 118.315 118.126 0.189 RESID 90 (Q): HA 4.427 4.427 4.098 0.329 RESID 90 (Q): CA 58.918 58.918 58.306 0.612 RESID 90 (Q): CB 28.471 28.471 28.680 -0.209 RESID 90 (Q): H 8.780 8.780 8.115 0.665 RESID 91 (V): N 118.757 118.757 120.635 -1.878 RESID 91 (V): HA 3.720 3.720 3.687 0.033 RESID 91 (V): CA 66.303 66.303 66.164 0.139 RESID 91 (V): CB 31.641 31.641 31.635 0.006 RESID 91 (V): H 7.640 7.640 7.791 -0.151 RESID 92 (V): N 120.289 120.289 119.745 0.544 RESID 92 (V): HA 3.728 3.728 3.640 0.088 RESID 92 (V): CA 66.270 66.270 66.299 -0.029 RESID 92 (V): CB 31.354 31.354 31.867 -0.513 RESID 92 (V): H 7.382 7.382 7.718 -0.336 RESID 93 (L): N 123.817 123.817 116.522 7.295 RESID 93 (L): HA 4.038 4.038 4.252 -0.214 RESID 93 (L): CA 58.777 58.777 57.764 1.013 RESID 93 (L): CB 41.790 41.790 41.317 0.473 RESID 93 (L): H 8.813 8.813 7.434 1.379 RESID 94 (Q): N 119.660 119.660 119.531 0.129 RESID 94 (Q): HA 3.990 3.990 4.281 -0.291 RESID 94 (Q): CA 58.977 58.977 58.558 0.419 RESID 94 (Q): CB 28.270 28.270 28.451 -0.181 RESID 94 (Q): H 8.469 8.469 7.792 0.677 RESID 95 (Q): N 117.593 117.593 116.881 0.712 RESID 95 (Q): HA 4.068 4.068 4.157 -0.089 RESID 95 (Q): CA 57.991 57.991 58.160 -0.169 RESID 95 (Q): CB 28.548 28.548 28.739 -0.191 RESID 95 (Q): H 8.088 8.088 7.618 0.470 RESID 96 (T): N 113.065 113.065 112.349 0.716 RESID 96 (T): HA 4.003 4.003 4.145 -0.142 RESID 96 (T): CA 64.857 64.857 64.002 0.855 RESID 96 (T): CB 69.618 69.618 69.403 0.215 RESID 96 (T): H 7.970 7.970 7.619 0.351 RESID 97 (Y): N 118.178 118.178 119.128 -0.950 RESID 97 (Y): HA 4.717 4.717 4.561 0.156 RESID 97 (Y): CA 58.312 58.312 59.377 -1.065 RESID 97 (Y): CB 40.223 40.223 39.895 0.328 RESID 97 (Y): H 8.438 8.438 8.238 0.200 RESID 98 (G): N 109.735 109.735 105.061 4.674 RESID 98 (G): CA 45.908 45.908 45.002 0.906 RESID 98 (G): H 8.014 8.014 8.140 -0.126 RESID 99 (S): N 114.137 114.137 114.222 -0.085 RESID 99 (S): HA 4.642 4.642 4.819 -0.177 RESID 99 (S): CA 57.226 57.226 56.795 0.431 RESID 99 (S): CB 64.294 64.294 66.079 -1.785 RESID 99 (S): H 7.666 7.666 7.967 -0.301 RESID 100 (T): N 110.514 110.514 111.906 -1.392 RESID 100 (T): HA 4.424 4.424 4.495 -0.071 RESID 100 (T): CA 60.964 60.964 60.223 0.741 RESID 100 (T): CB 70.303 70.303 71.416 -1.113 RESID 100 (T): H 7.899 7.899 8.040 -0.141 RESID 101 (L): N 124.047 124.047 121.218 2.829 RESID 101 (L): HA 4.313 4.313 4.495 -0.182 RESID 101 (L): CA 54.930 54.930 54.173 0.757 RESID 101 (L): CB 42.501 42.501 43.056 -0.555 RESID 101 (L): H 8.847 8.847 8.530 0.317 RESID 102 (K): N 124.883 124.883 121.386 3.497 RESID 102 (K): HA 4.415 4.415 4.337 0.078 RESID 102 (K): CA 55.588 55.588 55.987 -0.399 RESID 102 (K): CB 32.596 32.596 32.965 -0.369 RESID 102 (K): H 8.578 8.578 8.328 0.250 RESID 103 (V): N 122.753 122.753 126.859 -4.106 RESID 103 (V): HA 4.237 4.237 4.396 -0.159 RESID 103 (V): CA 61.956 61.956 60.791 1.165 RESID 103 (V): CB 32.747 32.747 31.770 0.977 RESID 103 (V): H 8.348 8.348 8.464 -0.116 N HA C CA CB H RESID 10 (P): ----- -0.161 ----- 0.880 -0.390 ----- RESID 11 (N): -0.648 -0.124 ----- 0.104 1.167 -0.054 RESID 12 (L): 0.261 -0.269 ----- 0.893 -1.087 0.531 RESID 13 (A): -1.471 0.186 ----- -1.274 0.295 -0.386 RESID 14 (G): 1.861 ----- ----- -0.197 ----- -0.053 RESID 15 (A): 2.330 0.034 ----- 0.399 -1.108 0.462 RESID 16 (V): 0.258 -0.280 ----- -0.797 -0.088 -0.116 RESID 17 (E): 4.297 -0.110 ----- 2.215 -1.071 0.404 RESID 18 (F): ----- 0.112 ----- -0.019 -0.641 ----- RESID 19 (S): -1.958 -0.248 ----- -0.269 -0.850 0.551 RESID 20 (D): -0.455 -0.002 ----- 0.117 -0.479 -0.519 RESID 21 (V): ----- -0.195 ----- -0.047 0.232 ----- RESID 22 (K): ----- -0.370 ----- 0.912 0.142 ----- RESID 23 (T): -1.790 -0.254 ----- -0.539 -0.498 0.190 RESID 24 (L): ----- -0.271 ----- -0.218 0.981 -0.789 RESID 25 (L): -1.992 -0.088 ----- -0.353 0.900 0.194 RESID 26 (K): -0.586 -0.125 ----- 1.036 -0.699 0.222 RESID 27 (E): 0.968 -0.290 ----- 0.858 -0.588 -0.280 RESID 28 (W): 1.030 -0.011 ----- -1.336 -0.436 -0.229 RESID 29 (I): -1.874 -0.694 ----- 0.417 -0.141 0.763 RESID 30 (T): -6.111 -0.071 ----- -0.697 0.831 0.009 RESID 31 (T): -3.069 0.378 ----- -1.321 1.543 -0.559 RESID 32 (I): 0.869 0.199 ----- -0.827 -0.724 0.413 RESID 33 (S): -0.618 -0.315 ----- 2.095 -1.293 0.135 RESID 34 (D): ----- 0.848 ----- -2.493 0.189 -0.932 RESID 35 (P): ----- -0.240 ----- -0.833 -0.843 ----- RESID 36 (M): 4.521 -0.270 ----- 0.773 -2.824 1.066 RESID 37 (E): 4.428 -0.161 ----- 0.469 0.630 0.146 RESID 38 (E): -2.080 -0.057 ----- 0.559 0.416 0.460 RESID 39 (D): -1.969 0.003 ----- -0.474 0.149 -0.958 RESID 40 (I): -0.022 -0.071 ----- 0.004 -0.484 0.181 RESID 41 (L): -0.218 0.003 ----- 0.013 -0.591 0.199 RESID 42 (Q): 0.797 0.091 ----- 0.394 0.214 0.373 RESID 43 (V): 5.375 0.004 ----- 0.704 0.265 0.077 RESID 44 (V): 0.464 -0.341 ----- 1.617 0.374 0.752 RESID 45 (R): 1.171 0.048 ----- -0.182 0.325 0.777 RESID 46 (Y): -0.973 0.282 ----- 0.318 0.424 0.048 RESID 47 (C): -2.491 0.118 ----- 1.798 1.340 0.402 RESID 48 (T): -3.226 -0.064 ----- -0.816 -0.715 0.388 RESID 49 (D): 5.473 -0.014 ----- 0.682 -1.079 0.314 RESID 50 (L): ----- -0.402 ----- 0.531 -0.690 ----- RESID 51 (I): 1.211 -0.290 ----- 1.388 0.188 0.143 RESID 52 (E): 3.788 -0.169 ----- 0.925 0.000 0.546 RESID 53 (E): -0.002 -0.159 ----- 0.102 -0.002 0.135 RESID 54 (K): 2.585 -0.325 ----- -0.850 -0.360 0.552 RESID 55 (D): 3.809 0.217 ----- -2.682 -1.254 0.134 RESID 56 (L): 1.750 -0.307 ----- 0.653 -0.087 -0.343 RESID 57 (E): 0.837 0.200 ----- -0.342 0.298 0.172 RESID 58 (K): 2.043 -0.141 ----- 0.146 -0.044 0.136 RESID 59 (L): -3.749 -0.030 ----- 0.007 -0.145 -0.058 RESID 60 (D): -0.862 -0.009 ----- 0.234 1.266 -0.212 RESID 61 (L): -1.627 -0.185 ----- 0.932 0.103 0.145 RESID 62 (V): 0.573 0.037 ----- 0.331 0.183 1.408 RESID 63 (I): 3.422 0.153 ----- -1.093 -0.741 0.422 RESID 64 (K): 0.136 -0.258 ----- 1.319 0.827 0.343 RESID 65 (Y): -0.473 -0.034 ----- 0.866 0.229 0.763 RESID 66 (M): -2.095 -0.294 ----- 0.974 0.184 -0.131 RESID 67 (K): 1.662 -0.496 ----- 0.909 0.769 0.408 RESID 68 (R): -1.159 -0.322 ----- 0.181 -0.294 -0.310 RESID 69 (L): -5.031 -0.253 ----- -0.035 0.936 -0.054 RESID 70 (M): -1.187 0.003 ----- 1.147 0.598 0.477 RESID 71 (Q): -3.117 0.460 ----- -1.859 -1.127 -0.129 RESID 72 (Q): 1.888 0.127 ----- -0.080 0.253 -0.272 RESID 73 (S): -0.998 0.093 ----- 0.097 -1.003 0.225 RESID 74 (V): 5.057 -0.162 ----- 0.878 -0.690 0.157 RESID 75 (E): -1.599 0.143 ----- -0.466 -0.482 0.502 RESID 76 (S): ----- 0.305 ----- -2.448 0.978 -0.801 RESID 77 (V): 1.051 0.275 ----- -1.358 -0.855 0.805 RESID 78 (W): 1.732 0.163 ----- -1.250 -0.102 0.151 RESID 79 (N): 0.761 -0.204 ----- 0.817 0.338 -0.100 RESID 80 (M): -1.216 0.035 ----- 0.032 0.477 -0.822 RESID 81 (A): 0.809 0.082 ----- -0.183 -0.333 0.131 RESID 82 (F): -1.683 -0.079 ----- 2.340 -0.886 0.174 RESID 83 (D): -1.625 0.263 ----- 0.367 -0.452 -0.328 RESID 84 (F): -0.041 0.062 ----- -0.132 -0.308 0.302 RESID 85 (I): 2.637 -0.217 ----- -0.170 0.322 0.092 RESID 86 (L): 1.410 -0.178 ----- -0.489 -0.005 0.438 RESID 87 (D): -0.518 0.039 ----- 0.504 0.111 0.487 RESID 88 (N): -2.289 -0.214 ----- 0.841 0.787 -0.157 RESID 89 (V): 2.934 -0.368 ----- 1.091 -0.030 0.553 RESID 90 (Q): 0.189 0.329 ----- 0.612 -0.209 0.665 RESID 91 (V): -1.878 0.033 ----- 0.139 0.006 -0.151 RESID 92 (V): 0.544 0.088 ----- -0.029 -0.513 -0.336 RESID 93 (L): 7.295 -0.214 ----- 1.013 0.473 1.379 RESID 94 (Q): 0.129 -0.291 ----- 0.419 -0.181 0.677 RESID 95 (Q): 0.712 -0.089 ----- -0.169 -0.191 0.470 RESID 96 (T): 0.716 -0.142 ----- 0.855 0.215 0.351 RESID 97 (Y): -0.950 0.156 ----- -1.065 0.328 0.200 RESID 98 (G): 4.674 ----- ----- 0.906 ----- -0.126 RESID 99 (S): -0.085 -0.177 ----- 0.431 -1.785 -0.301 RESID 100 (T): -1.392 -0.071 ----- 0.741 -1.113 -0.141 RESID 101 (L): 2.829 -0.182 ----- 0.757 -0.555 0.317 RESID 102 (K): 3.497 0.078 ----- -0.399 -0.369 0.250 RESID 103 (V): -4.106 -0.159 ----- 1.165 0.977 -0.116 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 86 Average Difference: -0.268 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 97 Average Difference: 0.054 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 95 Average Difference: -0.140 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.737 ppm Count: 93 Average Difference: 0.119 +/- 0.731 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 89 Average Difference: -0.147 +/- 0.450 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.710 -2.365 RESID 9 (A): HA 4.549 4.549 5.244 -0.695 RESID 9 (A): CA 50.151 50.151 50.975 -0.824 RESID 9 (A): CB 18.185 18.185 18.601 -0.416 RESID 9 (A): H 7.992 7.992 9.037 -1.045 RESID 10 (P): HA 4.299 4.299 4.596 -0.297 RESID 10 (P): CA 62.937 62.937 62.540 0.397 RESID 10 (P): CB 31.902 31.902 32.395 -0.493 RESID 11 (N): N 117.877 117.877 116.750 1.127 RESID 11 (N): HA 4.646 4.646 4.811 -0.165 RESID 11 (N): CA 53.077 53.077 52.714 0.363 RESID 11 (N): CB 38.590 38.590 38.300 0.290 RESID 11 (N): H 8.467 8.467 8.588 -0.121 RESID 12 (L): N 122.874 122.874 120.349 2.525 RESID 12 (L): HA 4.290 4.290 4.557 -0.267 RESID 12 (L): CA 55.170 55.170 54.001 1.169 RESID 12 (L): CB 42.131 42.131 43.753 -1.622 RESID 12 (L): H 8.196 8.196 7.519 0.677 RESID 13 (A): N 123.854 123.854 125.500 -1.646 RESID 13 (A): HA 4.243 4.243 4.276 -0.033 RESID 13 (A): CA 52.672 52.672 52.264 0.408 RESID 13 (A): CB 18.923 18.923 19.169 -0.246 RESID 13 (A): H 8.214 8.214 8.426 -0.212 RESID 14 (G): N 107.993 107.993 106.166 1.827 RESID 14 (G): CA 44.989 44.989 44.710 0.279 RESID 14 (G): H 8.246 8.246 8.247 -0.001 RESID 15 (A): N 123.594 123.594 120.533 3.061 RESID 15 (A): HA 4.330 4.330 4.170 0.160 RESID 15 (A): CA 52.147 52.147 52.613 -0.466 RESID 15 (A): CB 18.941 18.941 18.122 0.819 RESID 15 (A): H 8.017 8.017 7.594 0.423 RESID 16 (V): N 119.010 119.010 114.521 4.489 RESID 16 (V): HA 4.036 4.036 4.482 -0.446 RESID 16 (V): CA 62.127 62.127 61.702 0.425 RESID 16 (V): CB 32.727 32.727 33.159 -0.432 RESID 16 (V): H 8.060 8.060 8.233 -0.173 RESID 17 (E): N 124.211 124.211 118.472 5.739 RESID 17 (E): HA 4.429 4.429 4.574 -0.145 RESID 17 (E): CA 57.429 57.429 54.563 2.866 RESID 17 (E): CB 29.421 29.421 31.347 -1.926 RESID 17 (E): H 8.436 8.436 7.971 0.465 RESID 18 (F): HA 4.291 4.291 4.387 -0.096 RESID 18 (F): CA 60.955 60.955 60.854 0.101 RESID 18 (F): CB 38.464 38.464 39.388 -0.924 RESID 19 (S): N 112.147 112.147 114.872 -2.725 RESID 19 (S): HA 3.659 3.659 3.875 -0.216 RESID 19 (S): CA 61.576 61.576 61.395 0.181 RESID 19 (S): CB 61.649 61.649 62.620 -0.971 RESID 19 (S): H 8.871 8.871 8.181 0.690 RESID 20 (D): N 120.916 120.916 121.235 -0.319 RESID 20 (D): HA 4.492 4.492 4.347 0.145 RESID 20 (D): CA 56.696 56.696 56.384 0.312 RESID 20 (D): CB 40.543 40.543 39.971 0.572 RESID 20 (D): H 7.019 7.019 8.233 -1.214 RESID 21 (V): HA 3.224 3.224 3.555 -0.331 RESID 21 (V): CA 66.801 66.801 65.665 1.137 RESID 21 (V): CB 31.741 31.741 31.947 -0.206 RESID 22 (K): HA 3.435 3.435 3.876 -0.441 RESID 22 (K): CA 60.282 60.282 59.359 0.923 RESID 22 (K): CB 31.283 31.283 31.636 -0.352 RESID 23 (T): N 116.224 116.224 117.076 -0.852 RESID 23 (T): HA 3.796 3.796 4.112 -0.316 RESID 23 (T): CA 66.591 66.591 66.792 -0.201 RESID 23 (T): CB 68.361 68.361 68.989 -0.628 RESID 23 (T): H 7.391 7.391 7.530 -0.139 RESID 24 (L): HA 4.022 4.022 4.314 -0.292 RESID 24 (L): CA 57.911 57.911 58.140 -0.229 RESID 24 (L): CB 42.110 42.110 41.940 0.170 RESID 24 (L): H 7.699 7.699 8.323 -0.624 RESID 25 (L): N 118.389 118.389 117.762 0.627 RESID 25 (L): HA 4.135 4.135 4.263 -0.128 RESID 25 (L): CA 57.864 57.864 57.451 0.413 RESID 25 (L): CB 42.653 42.653 41.803 0.850 RESID 25 (L): H 8.331 8.331 7.636 0.695 RESID 26 (K): N 118.433 118.433 119.871 -1.438 RESID 26 (K): HA 3.833 3.833 3.962 -0.129 RESID 26 (K): CA 60.095 60.095 58.994 1.101 RESID 26 (K): CB 31.623 31.623 32.141 -0.518 RESID 26 (K): H 8.464 8.464 7.588 0.876 RESID 27 (E): N 120.838 120.838 119.373 1.465 RESID 27 (E): HA 3.945 3.945 4.254 -0.309 RESID 27 (E): CA 59.509 59.509 58.346 1.163 RESID 27 (E): CB 29.199 29.199 29.275 -0.076 RESID 27 (E): H 8.246 8.246 8.721 -0.475 RESID 28 (W): N 122.200 122.200 121.800 0.400 RESID 28 (W): HA 4.597 4.597 4.564 0.033 RESID 28 (W): CA 59.443 59.443 60.593 -1.150 RESID 28 (W): CB 29.083 29.083 29.542 -0.459 RESID 28 (W): H 8.143 8.143 8.076 0.067 RESID 29 (I): N 114.954 114.954 116.844 -1.890 RESID 29 (I): HA 2.742 2.742 3.011 -0.269 RESID 29 (I): CA 62.759 62.759 62.640 0.119 RESID 29 (I): CB 37.992 37.992 38.412 -0.420 RESID 29 (I): H 7.999 7.999 7.019 0.980 RESID 30 (T): N 106.869 106.869 113.664 -6.795 RESID 30 (T): HA 4.117 4.117 4.070 0.047 RESID 30 (T): CA 63.447 63.447 64.742 -1.294 RESID 30 (T): CB 70.045 70.045 68.880 1.165 RESID 30 (T): H 7.622 7.622 7.604 0.018 RESID 31 (T): N 111.890 111.890 114.463 -2.573 RESID 31 (T): HA 4.503 4.503 4.109 0.394 RESID 31 (T): CA 63.231 63.231 64.517 -1.286 RESID 31 (T): CB 70.556 70.556 69.049 1.507 RESID 31 (T): H 7.588 7.588 7.930 -0.342 RESID 32 (I): N 123.663 123.663 122.254 1.409 RESID 32 (I): HA 4.499 4.499 4.347 0.152 RESID 32 (I): CA 59.426 59.426 59.756 -0.330 RESID 32 (I): CB 37.378 37.378 37.967 -0.589 RESID 32 (I): H 7.929 7.929 7.494 0.435 RESID 33 (S): N 119.544 119.544 117.594 1.950 RESID 33 (S): HA 4.523 4.523 4.753 -0.230 RESID 33 (S): CA 59.189 59.189 58.524 0.665 RESID 33 (S): CB 63.838 63.838 65.547 -1.709 RESID 33 (S): H 8.418 8.418 8.738 -0.320 RESID 34 (D): HA 4.821 4.821 4.734 0.087 RESID 34 (D): CA 51.168 51.168 51.565 -0.397 RESID 34 (D): CB 41.139 41.139 41.137 0.002 RESID 34 (D): H 7.730 7.730 7.782 -0.052 RESID 35 (P): HA 4.167 4.167 4.403 -0.236 RESID 35 (P): CA 62.085 62.085 62.739 -0.654 RESID 35 (P): CB 31.767 31.767 33.064 -1.297 RESID 36 (M): N 121.309 121.309 117.850 3.459 RESID 36 (M): HA 4.565 4.565 4.603 -0.038 RESID 36 (M): CA 53.867 53.867 54.279 -0.412 RESID 36 (M): CB 32.411 32.411 35.202 -2.791 RESID 36 (M): H 9.165 9.165 8.180 0.985 RESID 37 (E): N 125.284 125.284 120.740 4.544 RESID 37 (E): HA 3.744 3.744 3.864 -0.120 RESID 37 (E): CA 60.307 60.307 59.558 0.749 RESID 37 (E): CB 29.448 29.448 28.910 0.538 RESID 37 (E): H 9.034 9.034 8.889 0.145 RESID 38 (E): N 116.000 116.000 117.883 -1.883 RESID 38 (E): HA 4.003 4.003 4.077 -0.074 RESID 38 (E): CA 59.588 59.588 59.026 0.562 RESID 38 (E): CB 29.280 29.280 28.867 0.413 RESID 38 (E): H 9.356 9.356 8.789 0.567 RESID 39 (D): N 118.974 118.974 120.607 -1.633 RESID 39 (D): HA 4.493 4.493 4.440 0.053 RESID 39 (D): CA 57.231 57.231 57.183 0.048 RESID 39 (D): CB 41.226 41.226 40.396 0.830 RESID 39 (D): H 7.169 7.169 8.095 -0.926 RESID 40 (I): N 120.269 120.269 119.120 1.149 RESID 40 (I): HA 3.845 3.845 4.120 -0.275 RESID 40 (I): CA 65.345 65.345 64.446 0.899 RESID 40 (I): CB 37.500 37.500 38.166 -0.666 RESID 40 (I): H 7.766 7.766 7.313 0.453 RESID 41 (L): N 118.715 118.715 119.972 -1.257 RESID 41 (L): HA 4.131 4.131 4.126 0.005 RESID 41 (L): CA 57.835 57.835 57.593 0.242 RESID 41 (L): CB 40.819 40.819 40.646 0.173 RESID 41 (L): H 8.726 8.726 7.485 1.241 RESID 42 (Q): N 119.539 119.539 119.018 0.521 RESID 42 (Q): HA 4.177 4.177 4.092 0.085 RESID 42 (Q): CA 59.241 59.241 58.957 0.284 RESID 42 (Q): CB 28.518 28.518 28.559 -0.041 RESID 42 (Q): H 7.768 7.768 8.172 -0.404 RESID 43 (V): N 121.194 121.194 116.052 5.142 RESID 43 (V): HA 3.787 3.787 3.734 0.053 RESID 43 (V): CA 66.760 66.760 66.083 0.677 RESID 43 (V): CB 31.423 31.423 31.240 0.183 RESID 43 (V): H 7.712 7.712 7.450 0.262 RESID 44 (V): N 120.876 120.876 120.407 0.469 RESID 44 (V): HA 3.422 3.422 3.820 -0.398 RESID 44 (V): CA 67.910 67.910 66.198 1.712 RESID 44 (V): CB 31.392 31.392 31.229 0.163 RESID 44 (V): H 8.232 8.232 7.532 0.700 RESID 45 (R): N 120.934 120.934 120.743 0.191 RESID 45 (R): HA 4.148 4.148 4.071 0.077 RESID 45 (R): CA 58.593 58.593 58.283 0.310 RESID 45 (R): CB 29.608 29.608 29.306 0.302 RESID 45 (R): H 8.489 8.489 8.009 0.480 RESID 46 (Y): N 120.548 120.548 120.206 0.342 RESID 46 (Y): HA 4.547 4.547 4.318 0.229 RESID 46 (Y): CA 60.926 60.926 61.071 -0.145 RESID 46 (Y): CB 38.447 38.447 38.446 0.001 RESID 46 (Y): H 7.870 7.870 7.711 0.159 RESID 47 (C): N 115.132 115.132 118.316 -3.184 RESID 47 (C): HA 3.738 3.738 3.713 0.025 RESID 47 (C): CA 64.313 64.313 64.070 0.243 RESID 47 (C): CB 27.744 27.744 28.038 -0.294 RESID 47 (C): H 8.109 8.109 7.749 0.360 RESID 48 (T): N 114.153 114.153 114.681 -0.528 RESID 48 (T): HA 3.877 3.877 4.006 -0.129 RESID 48 (T): CA 66.755 66.755 67.130 -0.375 RESID 48 (T): CB 67.593 67.593 68.160 -0.567 RESID 48 (T): H 8.776 8.776 8.283 0.493 RESID 49 (D): N 126.528 126.528 121.136 5.392 RESID 49 (D): HA 4.425 4.425 4.906 -0.481 RESID 49 (D): CA 57.688 57.688 56.432 1.256 RESID 49 (D): CB 39.249 39.249 40.479 -1.230 RESID 49 (D): H 8.697 8.697 7.587 1.110 RESID 50 (L): HA 3.924 3.924 3.894 0.030 RESID 50 (L): CA 58.157 58.157 57.831 0.326 RESID 50 (L): CB 41.408 41.408 41.931 -0.523 RESID 51 (I): N 118.832 118.832 116.650 2.182 RESID 51 (I): HA 3.417 3.417 3.702 -0.285 RESID 51 (I): CA 66.261 66.261 64.752 1.509 RESID 51 (I): CB 37.691 37.691 37.563 0.128 RESID 51 (I): H 7.639 7.639 7.519 0.120 RESID 52 (E): N 123.247 123.247 117.468 5.779 RESID 52 (E): HA 4.001 4.001 4.091 -0.090 RESID 52 (E): CA 59.592 59.592 58.510 1.082 RESID 52 (E): CB 29.068 29.068 29.737 -0.669 RESID 52 (E): H 8.506 8.506 7.980 0.526 RESID 53 (E): N 116.384 116.384 115.417 0.967 RESID 53 (E): HA 4.294 4.294 4.417 -0.123 RESID 53 (E): CA 55.907 55.907 55.856 0.051 RESID 53 (E): CB 29.710 29.710 29.635 0.075 RESID 53 (E): H 7.716 7.716 7.818 -0.102 RESID 54 (K): N 116.934 116.934 114.477 2.457 RESID 54 (K): HA 3.662 3.662 3.951 -0.289 RESID 54 (K): CA 57.278 57.278 57.965 -0.687 RESID 54 (K): CB 29.785 29.785 30.117 -0.333 RESID 54 (K): H 8.089 8.089 7.443 0.646 RESID 55 (D): N 122.549 122.549 119.116 3.433 RESID 55 (D): HA 5.058 5.058 4.771 0.287 RESID 55 (D): CA 51.306 51.306 53.496 -2.190 RESID 55 (D): CB 38.856 38.856 40.553 -1.697 RESID 55 (D): H 8.497 8.497 8.133 0.364 RESID 56 (L): N 119.627 119.627 116.990 2.637 RESID 56 (L): HA 3.901 3.901 4.317 -0.416 RESID 56 (L): CA 56.528 56.528 55.045 1.483 RESID 56 (L): CB 40.034 40.034 40.327 -0.293 RESID 56 (L): H 7.578 7.578 8.032 -0.454 RESID 57 (E): N 121.433 121.433 121.604 -0.171 RESID 57 (E): HA 4.041 4.041 3.821 0.220 RESID 57 (E): CA 59.321 59.321 59.915 -0.594 RESID 57 (E): CB 29.229 29.229 29.035 0.194 RESID 57 (E): H 8.614 8.614 8.430 0.184 RESID 58 (K): N 119.832 119.832 118.241 1.591 RESID 58 (K): HA 3.760 3.760 3.859 -0.099 RESID 58 (K): CA 59.273 59.273 58.206 1.067 RESID 58 (K): CB 32.370 32.370 32.066 0.304 RESID 58 (K): H 7.527 7.527 7.687 -0.160 RESID 59 (L): N 117.844 117.844 122.570 -4.726 RESID 59 (L): HA 3.912 3.912 3.938 -0.026 RESID 59 (L): CA 57.865 57.865 58.081 -0.215 RESID 59 (L): CB 41.382 41.382 41.766 -0.384 RESID 59 (L): H 7.570 7.570 7.737 -0.167 RESID 60 (D): N 117.630 117.630 118.527 -0.897 RESID 60 (D): HA 4.273 4.273 4.296 -0.023 RESID 60 (D): CA 57.695 57.695 57.834 -0.139 RESID 60 (D): CB 42.074 42.074 40.742 1.332 RESID 60 (D): H 7.849 7.849 8.051 -0.202 RESID 61 (L): N 116.500 116.500 118.448 -1.948 RESID 61 (L): HA 3.924 3.924 4.124 -0.200 RESID 61 (L): CA 57.886 57.886 56.910 0.976 RESID 61 (L): CB 41.825 41.825 41.666 0.159 RESID 61 (L): H 7.484 7.484 7.018 0.466 RESID 62 (V): N 120.681 120.681 119.727 0.954 RESID 62 (V): HA 3.963 3.963 3.827 0.136 RESID 62 (V): CA 66.843 66.843 66.878 -0.035 RESID 62 (V): CB 31.954 31.954 31.676 0.278 RESID 62 (V): H 8.682 8.682 7.844 0.838 RESID 63 (I): N 122.448 122.448 119.320 3.128 RESID 63 (I): HA 3.995 3.995 3.824 0.171 RESID 63 (I): CA 63.777 63.777 64.531 -0.754 RESID 63 (I): CB 35.707 35.707 36.639 -0.932 RESID 63 (I): H 8.824 8.824 8.161 0.663 RESID 64 (K): N 118.898 118.898 118.613 0.285 RESID 64 (K): HA 3.889 3.889 4.062 -0.173 RESID 64 (K): CA 60.416 60.416 59.643 0.773 RESID 64 (K): CB 32.563 32.563 31.991 0.573 RESID 64 (K): H 8.368 8.368 8.049 0.319 RESID 65 (Y): N 121.217 121.217 120.789 0.428 RESID 65 (Y): HA 4.330 4.330 4.337 -0.007 RESID 65 (Y): CA 61.779 61.779 60.653 1.126 RESID 65 (Y): CB 38.898 38.898 38.784 0.114 RESID 65 (Y): H 8.200 8.200 7.745 0.455 RESID 66 (M): N 116.741 116.741 118.914 -2.173 RESID 66 (M): HA 3.682 3.682 3.992 -0.310 RESID 66 (M): CA 60.444 60.444 58.681 1.763 RESID 66 (M): CB 33.627 33.627 33.247 0.380 RESID 66 (M): H 8.681 8.681 8.477 0.204 RESID 67 (K): N 119.826 119.826 118.774 1.052 RESID 67 (K): HA 2.637 2.637 3.126 -0.489 RESID 67 (K): CA 59.949 59.949 58.826 1.123 RESID 67 (K): CB 32.596 32.596 32.010 0.586 RESID 67 (K): H 8.563 8.563 8.455 0.108 RESID 68 (R): N 116.343 116.343 118.201 -1.858 RESID 68 (R): HA 3.859 3.859 4.190 -0.331 RESID 68 (R): CA 58.254 58.254 58.208 0.046 RESID 68 (R): CB 29.605 29.605 29.893 -0.288 RESID 68 (R): H 7.117 7.117 7.467 -0.350 RESID 69 (L): N 116.573 116.573 121.075 -4.502 RESID 69 (L): HA 3.847 3.847 3.895 -0.048 RESID 69 (L): CA 56.861 56.861 57.072 -0.210 RESID 69 (L): CB 42.950 42.950 41.961 0.989 RESID 69 (L): H 7.360 7.360 7.386 -0.026 RESID 70 (M): N 115.874 115.874 115.411 0.463 RESID 70 (M): HA 3.823 3.823 3.868 -0.045 RESID 70 (M): CA 59.195 59.195 57.498 1.697 RESID 70 (M): CB 32.315 32.315 32.052 0.263 RESID 70 (M): H 8.769 8.769 7.594 1.175 RESID 71 (Q): N 114.286 114.286 115.848 -1.562 RESID 71 (Q): HA 4.416 4.416 3.987 0.429 RESID 71 (Q): CA 56.527 56.527 57.974 -1.448 RESID 71 (Q): CB 27.446 27.446 29.144 -1.698 RESID 71 (Q): H 7.522 7.522 7.491 0.031 RESID 72 (Q): N 117.645 117.645 116.314 1.331 RESID 72 (Q): HA 4.198 4.198 4.075 0.123 RESID 72 (Q): CA 56.549 56.549 56.819 -0.270 RESID 72 (Q): CB 28.824 28.824 28.417 0.407 RESID 72 (Q): H 7.279 7.279 7.709 -0.430 RESID 73 (S): N 113.600 113.600 115.616 -2.016 RESID 73 (S): HA 4.504 4.504 4.366 0.138 RESID 73 (S): CA 57.600 57.600 57.777 -0.177 RESID 73 (S): CB 63.542 63.542 64.030 -0.488 RESID 73 (S): H 7.588 7.588 7.472 0.116 RESID 74 (V): N 121.652 121.652 120.937 0.715 RESID 74 (V): HA 4.136 4.136 4.233 -0.097 RESID 74 (V): CA 62.985 62.985 61.796 1.189 RESID 74 (V): CB 31.797 31.797 32.475 -0.678 RESID 74 (V): H 8.300 8.300 8.362 -0.062 RESID 75 (E): N 120.481 120.481 121.198 -0.717 RESID 75 (E): HA 4.415 4.415 4.247 0.168 RESID 75 (E): CA 56.061 56.061 57.514 -1.454 RESID 75 (E): CB 29.153 29.153 29.695 -0.542 RESID 75 (E): H 8.486 8.486 8.054 0.432 RESID 76 (S): HA 4.498 4.498 4.111 0.387 RESID 76 (S): CA 59.426 59.426 61.562 -2.136 RESID 76 (S): CB 64.071 64.071 63.100 0.971 RESID 76 (S): H 8.142 8.142 8.749 -0.607 RESID 77 (V): N 122.712 122.712 120.969 1.743 RESID 77 (V): HA 4.036 4.036 3.671 0.365 RESID 77 (V): CA 64.600 64.600 65.519 -0.919 RESID 77 (V): CB 30.843 30.843 31.492 -0.649 RESID 77 (V): H 8.750 8.750 8.044 0.706 RESID 78 (W): N 121.247 121.247 119.483 1.764 RESID 78 (W): HA 4.507 4.507 4.324 0.183 RESID 78 (W): CA 59.753 59.753 60.395 -0.642 RESID 78 (W): CB 29.332 29.332 29.395 -0.063 RESID 78 (W): H 7.837 7.837 7.481 0.356 RESID 79 (N): N 119.032 119.032 117.538 1.494 RESID 79 (N): HA 4.382 4.382 4.498 -0.116 RESID 79 (N): CA 57.406 57.406 56.911 0.495 RESID 79 (N): CB 38.813 38.813 38.475 0.338 RESID 79 (N): H 7.856 7.856 8.454 -0.598 RESID 80 (M): N 117.280 117.280 118.451 -1.171 RESID 80 (M): HA 4.383 4.383 4.327 0.056 RESID 80 (M): CA 58.111 58.111 58.871 -0.760 RESID 80 (M): CB 32.350 32.350 32.570 -0.220 RESID 80 (M): H 7.765 7.765 8.695 -0.930 RESID 81 (A): N 123.582 123.582 123.333 0.249 RESID 81 (A): HA 4.220 4.220 4.104 0.116 RESID 81 (A): CA 54.997 54.997 55.278 -0.281 RESID 81 (A): CB 17.615 17.615 18.010 -0.395 RESID 81 (A): H 8.019 8.019 7.808 0.211 RESID 82 (F): N 117.853 117.853 118.914 -1.061 RESID 82 (F): HA 4.201 4.201 4.242 -0.041 RESID 82 (F): CA 62.679 62.679 60.572 2.107 RESID 82 (F): CB 38.078 38.078 38.986 -0.908 RESID 82 (F): H 8.455 8.455 8.631 -0.176 RESID 83 (D): N 118.244 118.244 119.676 -1.432 RESID 83 (D): HA 4.250 4.250 3.972 0.278 RESID 83 (D): CA 57.602 57.602 57.632 -0.030 RESID 83 (D): CB 40.117 40.117 40.422 -0.305 RESID 83 (D): H 7.615 7.615 7.873 -0.258 RESID 84 (F): N 120.090 120.090 120.702 -0.612 RESID 84 (F): HA 4.319 4.319 4.250 0.069 RESID 84 (F): CA 61.110 61.110 61.364 -0.254 RESID 84 (F): CB 39.225 39.225 39.558 -0.333 RESID 84 (F): H 7.849 7.849 7.603 0.246 RESID 85 (I): N 122.915 122.915 120.035 2.880 RESID 85 (I): HA 3.372 3.372 3.623 -0.251 RESID 85 (I): CA 65.864 65.864 66.072 -0.208 RESID 85 (I): CB 38.422 38.422 38.048 0.374 RESID 85 (I): H 8.687 8.687 8.715 -0.028 RESID 86 (L): N 119.481 119.481 117.222 2.259 RESID 86 (L): HA 3.715 3.715 3.998 -0.283 RESID 86 (L): CA 57.875 57.875 58.575 -0.700 RESID 86 (L): CB 40.602 40.602 40.665 -0.063 RESID 86 (L): H 8.682 8.682 8.251 0.431 RESID 87 (D): N 118.290 118.290 119.193 -0.903 RESID 87 (D): HA 4.255 4.255 4.178 0.077 RESID 87 (D): CA 57.604 57.604 57.121 0.483 RESID 87 (D): CB 40.580 40.580 40.389 0.191 RESID 87 (D): H 8.301 8.301 7.814 0.487 RESID 88 (N): N 115.606 115.606 117.773 -2.167 RESID 88 (N): HA 4.139 4.139 4.407 -0.268 RESID 88 (N): CA 57.067 57.067 56.000 1.067 RESID 88 (N): CB 39.734 39.734 39.012 0.722 RESID 88 (N): H 7.421 7.421 7.646 -0.225 RESID 89 (V): N 120.092 120.092 118.074 2.018 RESID 89 (V): HA 3.421 3.421 3.861 -0.440 RESID 89 (V): CA 66.777 66.777 66.008 0.769 RESID 89 (V): CB 31.592 31.592 30.790 0.802 RESID 89 (V): H 8.367 8.367 7.674 0.693 RESID 90 (Q): N 118.315 118.315 118.815 -0.500 RESID 90 (Q): HA 4.427 4.427 4.176 0.251 RESID 90 (Q): CA 58.918 58.918 58.049 0.869 RESID 90 (Q): CB 28.471 28.471 28.075 0.396 RESID 90 (Q): H 8.780 8.780 8.383 0.397 RESID 91 (V): N 118.757 118.757 120.707 -1.950 RESID 91 (V): HA 3.720 3.720 3.730 -0.010 RESID 91 (V): CA 66.303 66.303 65.631 0.672 RESID 91 (V): CB 31.641 31.641 31.844 -0.203 RESID 91 (V): H 7.640 7.640 7.149 0.491 RESID 92 (V): N 120.289 120.289 120.002 0.287 RESID 92 (V): HA 3.728 3.728 3.634 0.094 RESID 92 (V): CA 66.270 66.270 66.329 -0.059 RESID 92 (V): CB 31.354 31.354 32.051 -0.697 RESID 92 (V): H 7.382 7.382 8.073 -0.691 RESID 93 (L): N 123.817 123.817 116.856 6.961 RESID 93 (L): HA 4.038 4.038 4.281 -0.243 RESID 93 (L): CA 58.777 58.777 57.763 1.014 RESID 93 (L): CB 41.790 41.790 41.508 0.283 RESID 93 (L): H 8.813 8.813 7.484 1.329 RESID 94 (Q): N 119.660 119.660 119.558 0.102 RESID 94 (Q): HA 3.990 3.990 4.269 -0.279 RESID 94 (Q): CA 58.977 58.977 58.584 0.393 RESID 94 (Q): CB 28.270 28.270 28.439 -0.169 RESID 94 (Q): H 8.469 8.469 7.779 0.690 RESID 95 (Q): N 117.593 117.593 117.126 0.467 RESID 95 (Q): HA 4.068 4.068 4.162 -0.094 RESID 95 (Q): CA 57.991 57.991 58.182 -0.191 RESID 95 (Q): CB 28.548 28.548 28.739 -0.191 RESID 95 (Q): H 8.088 8.088 7.698 0.390 RESID 96 (T): N 113.065 113.065 112.315 0.750 RESID 96 (T): HA 4.003 4.003 4.141 -0.138 RESID 96 (T): CA 64.857 64.857 64.040 0.818 RESID 96 (T): CB 69.618 69.618 69.248 0.370 RESID 96 (T): H 7.970 7.970 7.684 0.286 RESID 97 (Y): N 118.178 118.178 118.422 -0.244 RESID 97 (Y): HA 4.717 4.717 4.562 0.155 RESID 97 (Y): CA 58.312 58.312 59.700 -1.388 RESID 97 (Y): CB 40.223 40.223 39.760 0.463 RESID 97 (Y): H 8.438 8.438 8.443 -0.005 RESID 98 (G): N 109.735 109.735 104.405 5.330 RESID 98 (G): CA 45.908 45.908 45.056 0.852 RESID 98 (G): H 8.014 8.014 8.093 -0.079 RESID 99 (S): N 114.137 114.137 114.559 -0.422 RESID 99 (S): HA 4.642 4.642 4.813 -0.171 RESID 99 (S): CA 57.226 57.226 56.868 0.358 RESID 99 (S): CB 64.294 64.294 64.292 0.002 RESID 99 (S): H 7.666 7.666 7.955 -0.289 RESID 100 (T): N 110.514 110.514 110.045 0.469 RESID 100 (T): HA 4.424 4.424 4.514 -0.090 RESID 100 (T): CA 60.964 60.964 60.408 0.556 RESID 100 (T): CB 70.303 70.303 70.846 -0.543 RESID 100 (T): H 7.899 7.899 7.920 -0.021 RESID 101 (L): N 124.047 124.047 121.539 2.508 RESID 101 (L): HA 4.313 4.313 4.526 -0.213 RESID 101 (L): CA 54.930 54.930 54.728 0.202 RESID 101 (L): CB 42.501 42.501 43.011 -0.510 RESID 101 (L): H 8.847 8.847 8.426 0.421 RESID 102 (K): N 124.883 124.883 122.631 2.252 RESID 102 (K): HA 4.415 4.415 4.375 0.040 RESID 102 (K): CA 55.588 55.588 55.914 -0.326 RESID 102 (K): CB 32.596 32.596 32.028 0.568 RESID 102 (K): H 8.578 8.578 8.466 0.112 RESID 103 (V): N 122.753 122.753 128.325 -5.572 RESID 103 (V): HA 4.237 4.237 4.411 -0.174 RESID 103 (V): CA 61.956 61.956 62.150 -0.194 RESID 103 (V): CB 32.747 32.747 31.341 1.406 RESID 103 (V): H 8.348 8.348 8.645 -0.297 N HA C CA CB H RESID 10 (P): ----- -0.297 ----- 0.397 -0.493 ----- RESID 11 (N): 1.127 -0.165 ----- 0.363 0.290 -0.121 RESID 12 (L): 2.525 -0.267 ----- 1.169 -1.622 0.677 RESID 13 (A): -1.646 -0.033 ----- 0.408 -0.246 -0.212 RESID 14 (G): 1.827 ----- ----- 0.279 ----- -0.001 RESID 15 (A): 3.061 0.160 ----- -0.466 0.819 0.423 RESID 16 (V): 4.489 -0.446 ----- 0.425 -0.432 -0.173 RESID 17 (E): 5.739 -0.145 ----- 2.866 -1.926 0.465 RESID 18 (F): ----- -0.096 ----- 0.101 -0.924 ----- RESID 19 (S): -2.725 -0.216 ----- 0.181 -0.971 0.690 RESID 20 (D): -0.319 0.145 ----- 0.312 0.572 -1.214 RESID 21 (V): ----- -0.331 ----- 1.137 -0.206 ----- RESID 22 (K): ----- -0.441 ----- 0.923 -0.352 ----- RESID 23 (T): -0.852 -0.316 ----- -0.201 -0.628 -0.139 RESID 24 (L): ----- -0.292 ----- -0.229 0.170 -0.624 RESID 25 (L): 0.627 -0.128 ----- 0.413 0.850 0.695 RESID 26 (K): -1.438 -0.129 ----- 1.101 -0.518 0.876 RESID 27 (E): 1.465 -0.309 ----- 1.163 -0.076 -0.475 RESID 28 (W): 0.400 0.033 ----- -1.150 -0.459 0.067 RESID 29 (I): -1.890 -0.269 ----- 0.119 -0.420 0.980 RESID 30 (T): -6.795 0.047 ----- -1.294 1.165 0.018 RESID 31 (T): -2.573 0.394 ----- -1.286 1.507 -0.342 RESID 32 (I): 1.409 0.152 ----- -0.330 -0.589 0.435 RESID 33 (S): 1.950 -0.230 ----- 0.665 -1.709 -0.320 RESID 34 (D): ----- 0.087 ----- -0.397 0.002 -0.052 RESID 35 (P): ----- -0.236 ----- -0.654 -1.297 ----- RESID 36 (M): 3.459 -0.038 ----- -0.412 -2.791 0.985 RESID 37 (E): 4.544 -0.120 ----- 0.749 0.538 0.145 RESID 38 (E): -1.883 -0.074 ----- 0.562 0.413 0.567 RESID 39 (D): -1.633 0.053 ----- 0.048 0.830 -0.926 RESID 40 (I): 1.149 -0.275 ----- 0.899 -0.666 0.453 RESID 41 (L): -1.257 0.005 ----- 0.242 0.173 1.241 RESID 42 (Q): 0.521 0.085 ----- 0.284 -0.041 -0.404 RESID 43 (V): 5.142 0.053 ----- 0.677 0.183 0.262 RESID 44 (V): 0.469 -0.398 ----- 1.712 0.163 0.700 RESID 45 (R): 0.191 0.077 ----- 0.310 0.302 0.480 RESID 46 (Y): 0.342 0.229 ----- -0.145 0.001 0.159 RESID 47 (C): -3.184 0.025 ----- 0.243 -0.294 0.360 RESID 48 (T): -0.528 -0.129 ----- -0.375 -0.567 0.493 RESID 49 (D): 5.392 -0.481 ----- 1.256 -1.230 1.110 RESID 50 (L): ----- 0.030 ----- 0.326 -0.523 ----- RESID 51 (I): 2.182 -0.285 ----- 1.509 0.128 0.120 RESID 52 (E): 5.779 -0.090 ----- 1.082 -0.669 0.526 RESID 53 (E): 0.967 -0.123 ----- 0.051 0.075 -0.102 RESID 54 (K): 2.457 -0.289 ----- -0.687 -0.333 0.646 RESID 55 (D): 3.433 0.287 ----- -2.190 -1.697 0.364 RESID 56 (L): 2.637 -0.416 ----- 1.483 -0.293 -0.454 RESID 57 (E): -0.171 0.220 ----- -0.594 0.194 0.184 RESID 58 (K): 1.591 -0.099 ----- 1.067 0.304 -0.160 RESID 59 (L): -4.726 -0.026 ----- -0.215 -0.384 -0.167 RESID 60 (D): -0.897 -0.023 ----- -0.139 1.332 -0.202 RESID 61 (L): -1.948 -0.200 ----- 0.976 0.159 0.466 RESID 62 (V): 0.954 0.136 ----- -0.035 0.278 0.838 RESID 63 (I): 3.128 0.171 ----- -0.754 -0.932 0.663 RESID 64 (K): 0.285 -0.173 ----- 0.773 0.573 0.319 RESID 65 (Y): 0.428 -0.007 ----- 1.126 0.114 0.455 RESID 66 (M): -2.173 -0.310 ----- 1.763 0.380 0.204 RESID 67 (K): 1.052 -0.489 ----- 1.123 0.586 0.108 RESID 68 (R): -1.858 -0.331 ----- 0.046 -0.288 -0.350 RESID 69 (L): -4.502 -0.048 ----- -0.210 0.989 -0.026 RESID 70 (M): 0.463 -0.045 ----- 1.697 0.263 1.175 RESID 71 (Q): -1.562 0.429 ----- -1.448 -1.698 0.031 RESID 72 (Q): 1.331 0.123 ----- -0.270 0.407 -0.430 RESID 73 (S): -2.016 0.138 ----- -0.177 -0.488 0.116 RESID 74 (V): 0.715 -0.097 ----- 1.189 -0.678 -0.062 RESID 75 (E): -0.717 0.168 ----- -1.454 -0.542 0.432 RESID 76 (S): ----- 0.387 ----- -2.136 0.971 -0.607 RESID 77 (V): 1.743 0.365 ----- -0.919 -0.649 0.706 RESID 78 (W): 1.764 0.183 ----- -0.642 -0.063 0.356 RESID 79 (N): 1.494 -0.116 ----- 0.495 0.338 -0.598 RESID 80 (M): -1.171 0.056 ----- -0.760 -0.220 -0.930 RESID 81 (A): 0.249 0.116 ----- -0.281 -0.395 0.211 RESID 82 (F): -1.061 -0.041 ----- 2.107 -0.908 -0.176 RESID 83 (D): -1.432 0.278 ----- -0.030 -0.305 -0.258 RESID 84 (F): -0.612 0.069 ----- -0.254 -0.333 0.246 RESID 85 (I): 2.880 -0.251 ----- -0.208 0.374 -0.028 RESID 86 (L): 2.259 -0.283 ----- -0.700 -0.063 0.431 RESID 87 (D): -0.903 0.077 ----- 0.483 0.191 0.487 RESID 88 (N): -2.167 -0.268 ----- 1.067 0.722 -0.225 RESID 89 (V): 2.018 -0.440 ----- 0.769 0.802 0.693 RESID 90 (Q): -0.500 0.251 ----- 0.869 0.396 0.397 RESID 91 (V): -1.950 -0.010 ----- 0.672 -0.203 0.491 RESID 92 (V): 0.287 0.094 ----- -0.059 -0.697 -0.691 RESID 93 (L): 6.961 -0.243 ----- 1.014 0.283 1.329 RESID 94 (Q): 0.102 -0.279 ----- 0.393 -0.169 0.690 RESID 95 (Q): 0.467 -0.094 ----- -0.191 -0.191 0.390 RESID 96 (T): 0.750 -0.138 ----- 0.818 0.370 0.286 RESID 97 (Y): -0.244 0.155 ----- -1.388 0.463 -0.005 RESID 98 (G): 5.330 ----- ----- 0.852 ----- -0.079 RESID 99 (S): -0.422 -0.171 ----- 0.358 0.002 -0.289 RESID 100 (T): 0.469 -0.090 ----- 0.556 -0.543 -0.021 RESID 101 (L): 2.508 -0.213 ----- 0.202 -0.510 0.421 RESID 102 (K): 2.252 0.040 ----- -0.326 0.568 0.112 RESID 103 (V): -5.572 -0.174 ----- -0.194 1.406 -0.297 DATA CS_STAT_INFO N RMS: 2.574 ppm Count: 86 Average Difference: -0.454 +/- 2.548 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 97 Average Difference: 0.065 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 95 Average Difference: -0.209 +/- 0.889 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 93 Average Difference: 0.129 +/- 0.747 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 89 Average Difference: -0.157 +/- 0.516 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 126.065 -2.720 RESID 9 (A): HA 4.549 4.549 4.544 0.005 RESID 9 (A): CA 50.151 50.151 51.295 -1.144 RESID 9 (A): CB 18.185 18.185 18.960 -0.775 RESID 9 (A): H 7.992 7.992 8.160 -0.168 RESID 10 (P): HA 4.299 4.299 4.348 -0.049 RESID 10 (P): CA 62.937 62.937 63.587 -0.650 RESID 10 (P): CB 31.902 31.902 32.138 -0.236 RESID 11 (N): N 117.877 117.877 117.686 0.191 RESID 11 (N): HA 4.646 4.646 4.609 0.037 RESID 11 (N): CA 53.077 53.077 53.066 0.011 RESID 11 (N): CB 38.590 38.590 39.134 -0.544 RESID 11 (N): H 8.467 8.467 7.841 0.626 RESID 12 (L): N 122.874 122.874 119.741 3.133 RESID 12 (L): HA 4.290 4.290 4.631 -0.341 RESID 12 (L): CA 55.170 55.170 55.696 -0.526 RESID 12 (L): CB 42.131 42.131 42.080 0.051 RESID 12 (L): H 8.196 8.196 8.316 -0.120 RESID 13 (A): N 123.854 123.854 123.460 0.394 RESID 13 (A): HA 4.243 4.243 4.589 -0.346 RESID 13 (A): CA 52.672 52.672 51.422 1.250 RESID 13 (A): CB 18.923 18.923 19.320 -0.397 RESID 13 (A): H 8.214 8.214 7.660 0.554 RESID 14 (G): N 107.993 107.993 106.790 1.203 RESID 14 (G): CA 44.989 44.989 45.249 -0.260 RESID 14 (G): H 8.246 8.246 8.323 -0.077 RESID 15 (A): N 123.594 123.594 120.358 3.236 RESID 15 (A): HA 4.330 4.330 4.046 0.284 RESID 15 (A): CA 52.147 52.147 52.072 0.075 RESID 15 (A): CB 18.941 18.941 17.393 1.548 RESID 15 (A): H 8.017 8.017 7.850 0.167 RESID 16 (V): N 119.010 119.010 110.293 8.717 RESID 16 (V): HA 4.036 4.036 3.915 0.121 RESID 16 (V): CA 62.127 62.127 63.871 -1.744 RESID 16 (V): CB 32.727 32.727 32.064 0.663 RESID 16 (V): H 8.060 8.060 7.962 0.098 RESID 17 (E): N 124.211 124.211 120.193 4.018 RESID 17 (E): HA 4.429 4.429 4.294 0.135 RESID 17 (E): CA 57.429 57.429 55.569 1.859 RESID 17 (E): CB 29.421 29.421 29.775 -0.354 RESID 17 (E): H 8.436 8.436 7.678 0.758 RESID 18 (F): HA 4.291 4.291 4.189 0.102 RESID 18 (F): CA 60.955 60.955 60.998 -0.043 RESID 18 (F): CB 38.464 38.464 39.269 -0.805 RESID 19 (S): N 112.147 112.147 113.312 -1.165 RESID 19 (S): HA 3.659 3.659 3.928 -0.269 RESID 19 (S): CA 61.576 61.576 61.948 -0.372 RESID 19 (S): CB 61.649 61.649 62.006 -0.357 RESID 19 (S): H 8.871 8.871 8.447 0.424 RESID 20 (D): N 120.916 120.916 121.160 -0.244 RESID 20 (D): HA 4.492 4.492 4.544 -0.052 RESID 20 (D): CA 56.696 56.696 56.176 0.520 RESID 20 (D): CB 40.543 40.543 40.728 -0.185 RESID 20 (D): H 7.019 7.019 7.579 -0.560 RESID 21 (V): HA 3.224 3.224 3.590 -0.366 RESID 21 (V): CA 66.801 66.801 65.846 0.955 RESID 21 (V): CB 31.741 31.741 31.508 0.233 RESID 22 (K): HA 3.435 3.435 3.754 -0.319 RESID 22 (K): CA 60.282 60.282 59.358 0.924 RESID 22 (K): CB 31.283 31.283 31.129 0.154 RESID 23 (T): N 116.224 116.224 116.716 -0.492 RESID 23 (T): HA 3.796 3.796 4.152 -0.356 RESID 23 (T): CA 66.591 66.591 66.409 0.182 RESID 23 (T): CB 68.361 68.361 68.732 -0.371 RESID 23 (T): H 7.391 7.391 7.356 0.035 RESID 24 (L): HA 4.022 4.022 4.258 -0.235 RESID 24 (L): CA 57.911 57.911 58.082 -0.171 RESID 24 (L): CB 42.110 42.110 41.838 0.272 RESID 24 (L): H 7.699 7.699 7.522 0.177 RESID 25 (L): N 118.389 118.389 118.056 0.333 RESID 25 (L): HA 4.135 4.135 4.264 -0.129 RESID 25 (L): CA 57.864 57.864 57.712 0.152 RESID 25 (L): CB 42.653 42.653 41.866 0.787 RESID 25 (L): H 8.331 8.331 8.092 0.239 RESID 26 (K): N 118.433 118.433 119.836 -1.403 RESID 26 (K): HA 3.833 3.833 3.992 -0.159 RESID 26 (K): CA 60.095 60.095 58.771 1.324 RESID 26 (K): CB 31.623 31.623 31.969 -0.346 RESID 26 (K): H 8.464 8.464 7.586 0.878 RESID 27 (E): N 120.838 120.838 119.442 1.396 RESID 27 (E): HA 3.945 3.945 4.242 -0.297 RESID 27 (E): CA 59.509 59.509 58.415 1.094 RESID 27 (E): CB 29.199 29.199 29.188 0.011 RESID 27 (E): H 8.246 8.246 8.777 -0.531 RESID 28 (W): N 122.200 122.200 121.721 0.479 RESID 28 (W): HA 4.597 4.597 4.584 0.013 RESID 28 (W): CA 59.443 59.443 60.445 -1.002 RESID 28 (W): CB 29.083 29.083 29.556 -0.473 RESID 28 (W): H 8.143 8.143 8.073 0.070 RESID 29 (I): N 114.954 114.954 117.412 -2.458 RESID 29 (I): HA 2.742 2.742 3.419 -0.677 RESID 29 (I): CA 62.759 62.759 63.231 -0.472 RESID 29 (I): CB 37.992 37.992 38.176 -0.184 RESID 29 (I): H 7.999 7.999 7.045 0.954 RESID 30 (T): N 106.869 106.869 114.335 -7.466 RESID 30 (T): HA 4.117 4.117 4.106 0.011 RESID 30 (T): CA 63.447 63.447 64.763 -1.316 RESID 30 (T): CB 70.045 70.045 68.758 1.287 RESID 30 (T): H 7.622 7.622 7.777 -0.155 RESID 31 (T): N 111.890 111.890 114.502 -2.612 RESID 31 (T): HA 4.503 4.503 4.118 0.385 RESID 31 (T): CA 63.231 63.231 64.623 -1.392 RESID 31 (T): CB 70.556 70.556 69.138 1.418 RESID 31 (T): H 7.588 7.588 7.980 -0.392 RESID 32 (I): N 123.663 123.663 120.894 2.769 RESID 32 (I): HA 4.499 4.499 4.256 0.243 RESID 32 (I): CA 59.426 59.426 60.326 -0.900 RESID 32 (I): CB 37.378 37.378 38.302 -0.924 RESID 32 (I): H 7.929 7.929 7.461 0.468 RESID 33 (S): N 119.544 119.544 116.468 3.076 RESID 33 (S): HA 4.523 4.523 4.788 -0.265 RESID 33 (S): CA 59.189 59.189 59.382 -0.193 RESID 33 (S): CB 63.838 63.838 65.654 -1.816 RESID 33 (S): H 8.418 8.418 8.598 -0.180 RESID 34 (D): HA 4.821 4.821 4.867 -0.046 RESID 34 (D): CA 51.168 51.168 51.962 -0.794 RESID 34 (D): CB 41.139 41.139 42.374 -1.235 RESID 34 (D): H 7.730 7.730 8.172 -0.442 RESID 35 (P): HA 4.167 4.167 4.460 -0.293 RESID 35 (P): CA 62.085 62.085 62.679 -0.594 RESID 35 (P): CB 31.767 31.767 32.591 -0.824 RESID 36 (M): N 121.309 121.309 119.530 1.779 RESID 36 (M): HA 4.565 4.565 4.485 0.080 RESID 36 (M): CA 53.867 53.867 53.980 -0.113 RESID 36 (M): CB 32.411 32.411 34.596 -2.185 RESID 36 (M): H 9.165 9.165 8.684 0.481 RESID 37 (E): N 125.284 125.284 121.745 3.539 RESID 37 (E): HA 3.744 3.744 3.833 -0.089 RESID 37 (E): CA 60.307 60.307 59.685 0.622 RESID 37 (E): CB 29.448 29.448 28.952 0.496 RESID 37 (E): H 9.034 9.034 8.828 0.206 RESID 38 (E): N 116.000 116.000 117.300 -1.300 RESID 38 (E): HA 4.003 4.003 4.048 -0.045 RESID 38 (E): CA 59.588 59.588 59.012 0.576 RESID 38 (E): CB 29.280 29.280 28.795 0.485 RESID 38 (E): H 9.356 9.356 8.690 0.666 RESID 39 (D): N 118.974 118.974 120.539 -1.565 RESID 39 (D): HA 4.493 4.493 4.448 0.045 RESID 39 (D): CA 57.231 57.231 56.971 0.260 RESID 39 (D): CB 41.226 41.226 40.431 0.795 RESID 39 (D): H 7.169 7.169 8.116 -0.947 RESID 40 (I): N 120.269 120.269 119.299 0.970 RESID 40 (I): HA 3.845 3.845 4.054 -0.209 RESID 40 (I): CA 65.345 65.345 64.462 0.883 RESID 40 (I): CB 37.500 37.500 37.975 -0.475 RESID 40 (I): H 7.766 7.766 7.325 0.441 RESID 41 (L): N 118.715 118.715 120.191 -1.476 RESID 41 (L): HA 4.131 4.131 4.178 -0.047 RESID 41 (L): CA 57.835 57.835 57.267 0.568 RESID 41 (L): CB 40.819 40.819 40.616 0.203 RESID 41 (L): H 8.726 8.726 7.560 1.166 RESID 42 (Q): N 119.539 119.539 119.191 0.348 RESID 42 (Q): HA 4.177 4.177 4.100 0.077 RESID 42 (Q): CA 59.241 59.241 58.615 0.626 RESID 42 (Q): CB 28.518 28.518 28.247 0.271 RESID 42 (Q): H 7.768 7.768 8.196 -0.428 RESID 43 (V): N 121.194 121.194 116.407 4.787 RESID 43 (V): HA 3.787 3.787 3.774 0.013 RESID 43 (V): CA 66.760 66.760 65.360 1.400 RESID 43 (V): CB 31.423 31.423 30.432 0.991 RESID 43 (V): H 7.712 7.712 7.434 0.278 RESID 44 (V): N 120.876 120.876 120.974 -0.098 RESID 44 (V): HA 3.422 3.422 3.836 -0.414 RESID 44 (V): CA 67.910 67.910 66.341 1.569 RESID 44 (V): CB 31.392 31.392 31.116 0.276 RESID 44 (V): H 8.232 8.232 7.331 0.901 RESID 45 (R): N 120.934 120.934 120.362 0.572 RESID 45 (R): HA 4.148 4.148 4.051 0.097 RESID 45 (R): CA 58.593 58.593 58.785 -0.192 RESID 45 (R): CB 29.608 29.608 29.479 0.129 RESID 45 (R): H 8.489 8.489 8.046 0.443 RESID 46 (Y): N 120.548 120.548 121.612 -1.064 RESID 46 (Y): HA 4.547 4.547 4.316 0.231 RESID 46 (Y): CA 60.926 60.926 61.230 -0.304 RESID 46 (Y): CB 38.447 38.447 37.988 0.459 RESID 46 (Y): H 7.870 7.870 7.711 0.159 RESID 47 (C): N 115.132 115.132 117.231 -2.099 RESID 47 (C): HA 3.738 3.738 3.755 -0.017 RESID 47 (C): CA 64.313 64.313 63.877 0.436 RESID 47 (C): CB 27.744 27.744 27.561 0.182 RESID 47 (C): H 8.109 8.109 7.815 0.294 RESID 48 (T): N 114.153 114.153 116.594 -2.441 RESID 48 (T): HA 3.877 3.877 4.009 -0.132 RESID 48 (T): CA 66.755 66.755 67.399 -0.644 RESID 48 (T): CB 67.593 67.593 68.211 -0.618 RESID 48 (T): H 8.776 8.776 8.477 0.299 RESID 49 (D): N 126.528 126.528 121.366 5.162 RESID 49 (D): HA 4.425 4.425 4.517 -0.092 RESID 49 (D): CA 57.688 57.688 56.898 0.790 RESID 49 (D): CB 39.249 39.249 40.572 -1.323 RESID 49 (D): H 8.697 8.697 7.904 0.793 RESID 50 (L): HA 3.924 3.924 3.958 -0.034 RESID 50 (L): CA 58.157 58.157 57.562 0.595 RESID 50 (L): CB 41.408 41.408 41.875 -0.467 RESID 51 (I): N 118.832 118.832 117.550 1.282 RESID 51 (I): HA 3.417 3.417 3.713 -0.296 RESID 51 (I): CA 66.261 66.261 65.090 1.171 RESID 51 (I): CB 37.691 37.691 37.327 0.364 RESID 51 (I): H 7.639 7.639 7.653 -0.014 RESID 52 (E): N 123.247 123.247 119.154 4.093 RESID 52 (E): HA 4.001 4.001 4.165 -0.164 RESID 52 (E): CA 59.592 59.592 58.726 0.866 RESID 52 (E): CB 29.068 29.068 29.381 -0.313 RESID 52 (E): H 8.506 8.506 7.992 0.514 RESID 53 (E): N 116.384 116.384 116.268 0.116 RESID 53 (E): HA 4.294 4.294 4.455 -0.161 RESID 53 (E): CA 55.907 55.907 55.767 0.140 RESID 53 (E): CB 29.710 29.710 29.610 0.100 RESID 53 (E): H 7.716 7.716 7.721 -0.005 RESID 54 (K): N 116.934 116.934 114.536 2.398 RESID 54 (K): HA 3.662 3.662 3.960 -0.298 RESID 54 (K): CA 57.278 57.278 57.922 -0.644 RESID 54 (K): CB 29.785 29.785 30.124 -0.339 RESID 54 (K): H 8.089 8.089 7.518 0.571 RESID 55 (D): N 122.549 122.549 119.198 3.351 RESID 55 (D): HA 5.058 5.058 4.780 0.278 RESID 55 (D): CA 51.306 51.306 53.326 -2.020 RESID 55 (D): CB 38.856 38.856 40.432 -1.576 RESID 55 (D): H 8.497 8.497 8.351 0.146 RESID 56 (L): N 119.627 119.627 117.195 2.432 RESID 56 (L): HA 3.901 3.901 4.293 -0.392 RESID 56 (L): CA 56.528 56.528 55.729 0.799 RESID 56 (L): CB 40.034 40.034 40.390 -0.356 RESID 56 (L): H 7.578 7.578 7.993 -0.415 RESID 57 (E): N 121.433 121.433 120.492 0.941 RESID 57 (E): HA 4.041 4.041 3.911 0.130 RESID 57 (E): CA 59.321 59.321 59.730 -0.409 RESID 57 (E): CB 29.229 29.229 28.930 0.299 RESID 57 (E): H 8.614 8.614 8.343 0.271 RESID 58 (K): N 119.832 119.832 118.125 1.707 RESID 58 (K): HA 3.760 3.760 3.972 -0.212 RESID 58 (K): CA 59.273 59.273 58.268 1.005 RESID 58 (K): CB 32.370 32.370 32.262 0.108 RESID 58 (K): H 7.527 7.527 7.472 0.055 RESID 59 (L): N 117.844 117.844 119.132 -1.288 RESID 59 (L): HA 3.912 3.912 4.188 -0.276 RESID 59 (L): CA 57.865 57.865 57.680 0.185 RESID 59 (L): CB 41.382 41.382 41.418 -0.036 RESID 59 (L): H 7.570 7.570 7.389 0.181 RESID 60 (D): N 117.630 117.630 119.764 -2.134 RESID 60 (D): HA 4.273 4.273 4.355 -0.082 RESID 60 (D): CA 57.695 57.695 58.258 -0.563 RESID 60 (D): CB 42.074 42.074 40.661 1.413 RESID 60 (D): H 7.849 7.849 7.994 -0.145 RESID 61 (L): N 116.500 116.500 118.668 -2.168 RESID 61 (L): HA 3.924 3.924 4.121 -0.197 RESID 61 (L): CA 57.886 57.886 57.027 0.859 RESID 61 (L): CB 41.825 41.825 41.634 0.191 RESID 61 (L): H 7.484 7.484 7.252 0.232 RESID 62 (V): N 120.681 120.681 119.449 1.232 RESID 62 (V): HA 3.963 3.963 3.944 0.019 RESID 62 (V): CA 66.843 66.843 66.404 0.439 RESID 62 (V): CB 31.954 31.954 31.007 0.947 RESID 62 (V): H 8.682 8.682 7.358 1.324 RESID 63 (I): N 122.448 122.448 119.439 3.009 RESID 63 (I): HA 3.995 3.995 3.942 0.053 RESID 63 (I): CA 63.777 63.777 64.868 -1.091 RESID 63 (I): CB 35.707 35.707 36.453 -0.746 RESID 63 (I): H 8.824 8.824 7.875 0.949 RESID 64 (K): N 118.898 118.898 118.993 -0.095 RESID 64 (K): HA 3.889 3.889 4.165 -0.276 RESID 64 (K): CA 60.416 60.416 59.064 1.352 RESID 64 (K): CB 32.563 32.563 31.776 0.787 RESID 64 (K): H 8.368 8.368 7.738 0.630 RESID 65 (Y): N 121.217 121.217 121.561 -0.344 RESID 65 (Y): HA 4.330 4.330 4.377 -0.047 RESID 65 (Y): CA 61.779 61.779 60.809 0.970 RESID 65 (Y): CB 38.898 38.898 38.663 0.235 RESID 65 (Y): H 8.200 8.200 7.422 0.778 RESID 66 (M): N 116.741 116.741 118.656 -1.915 RESID 66 (M): HA 3.682 3.682 3.958 -0.276 RESID 66 (M): CA 60.444 60.444 59.288 1.156 RESID 66 (M): CB 33.627 33.627 33.283 0.343 RESID 66 (M): H 8.681 8.681 8.740 -0.059 RESID 67 (K): N 119.826 119.826 118.438 1.388 RESID 67 (K): HA 2.637 2.637 3.143 -0.506 RESID 67 (K): CA 59.949 59.949 59.015 0.934 RESID 67 (K): CB 32.596 32.596 31.892 0.704 RESID 67 (K): H 8.563 8.563 8.201 0.362 RESID 68 (R): N 116.343 116.343 118.398 -2.055 RESID 68 (R): HA 3.859 3.859 4.113 -0.254 RESID 68 (R): CA 58.254 58.254 58.227 0.027 RESID 68 (R): CB 29.605 29.605 29.779 -0.174 RESID 68 (R): H 7.117 7.117 7.440 -0.323 RESID 69 (L): N 116.573 116.573 121.173 -4.600 RESID 69 (L): HA 3.847 3.847 3.854 -0.007 RESID 69 (L): CA 56.861 56.861 57.108 -0.247 RESID 69 (L): CB 42.950 42.950 41.894 1.056 RESID 69 (L): H 7.360 7.360 7.486 -0.126 RESID 70 (M): N 115.874 115.874 116.422 -0.548 RESID 70 (M): HA 3.823 3.823 3.874 -0.051 RESID 70 (M): CA 59.195 59.195 57.680 1.515 RESID 70 (M): CB 32.315 32.315 31.817 0.498 RESID 70 (M): H 8.769 8.769 8.234 0.535 RESID 71 (Q): N 114.286 114.286 117.548 -3.262 RESID 71 (Q): HA 4.416 4.416 3.987 0.429 RESID 71 (Q): CA 56.527 56.527 58.621 -2.094 RESID 71 (Q): CB 27.446 27.446 28.338 -0.892 RESID 71 (Q): H 7.522 7.522 7.727 -0.205 RESID 72 (Q): N 117.645 117.645 115.430 2.215 RESID 72 (Q): HA 4.198 4.198 4.074 0.124 RESID 72 (Q): CA 56.549 56.549 56.653 -0.104 RESID 72 (Q): CB 28.824 28.824 28.370 0.454 RESID 72 (Q): H 7.279 7.279 7.554 -0.275 RESID 73 (S): N 113.600 113.600 115.392 -1.792 RESID 73 (S): HA 4.504 4.504 4.411 0.093 RESID 73 (S): CA 57.600 57.600 57.559 0.041 RESID 73 (S): CB 63.542 63.542 64.585 -1.043 RESID 73 (S): H 7.588 7.588 7.510 0.078 RESID 74 (V): N 121.652 121.652 116.511 5.141 RESID 74 (V): HA 4.136 4.136 4.227 -0.091 RESID 74 (V): CA 62.985 62.985 62.178 0.807 RESID 74 (V): CB 31.797 31.797 32.518 -0.721 RESID 74 (V): H 8.300 8.300 8.195 0.105 RESID 75 (E): N 120.481 120.481 121.359 -0.878 RESID 75 (E): HA 4.415 4.415 4.322 0.093 RESID 75 (E): CA 56.061 56.061 56.547 -0.486 RESID 75 (E): CB 29.153 29.153 29.790 -0.637 RESID 75 (E): H 8.486 8.486 8.033 0.453 RESID 76 (S): HA 4.498 4.498 4.224 0.274 RESID 76 (S): CA 59.426 59.426 61.455 -2.029 RESID 76 (S): CB 64.071 64.071 63.076 0.995 RESID 76 (S): H 8.142 8.142 8.885 -0.743 RESID 77 (V): N 122.712 122.712 121.738 0.974 RESID 77 (V): HA 4.036 4.036 3.820 0.216 RESID 77 (V): CA 64.600 64.600 64.612 -0.012 RESID 77 (V): CB 30.843 30.843 31.085 -0.242 RESID 77 (V): H 8.750 8.750 8.052 0.698 RESID 78 (W): N 121.247 121.247 120.216 1.031 RESID 78 (W): HA 4.507 4.507 4.333 0.174 RESID 78 (W): CA 59.753 59.753 60.857 -1.104 RESID 78 (W): CB 29.332 29.332 29.386 -0.054 RESID 78 (W): H 7.837 7.837 7.590 0.247 RESID 79 (N): N 119.032 119.032 118.177 0.855 RESID 79 (N): HA 4.382 4.382 4.588 -0.206 RESID 79 (N): CA 57.406 57.406 56.598 0.808 RESID 79 (N): CB 38.813 38.813 38.454 0.359 RESID 79 (N): H 7.856 7.856 7.990 -0.134 RESID 80 (M): N 117.280 117.280 118.765 -1.485 RESID 80 (M): HA 4.383 4.383 4.388 -0.005 RESID 80 (M): CA 58.111 58.111 57.713 0.398 RESID 80 (M): CB 32.350 32.350 31.871 0.479 RESID 80 (M): H 7.765 7.765 8.433 -0.668 RESID 81 (A): N 123.582 123.582 123.141 0.441 RESID 81 (A): HA 4.220 4.220 4.101 0.119 RESID 81 (A): CA 54.997 54.997 55.270 -0.273 RESID 81 (A): CB 17.615 17.615 17.970 -0.355 RESID 81 (A): H 8.019 8.019 7.902 0.117 RESID 82 (F): N 117.853 117.853 119.424 -1.571 RESID 82 (F): HA 4.201 4.201 4.252 -0.051 RESID 82 (F): CA 62.679 62.679 60.562 2.117 RESID 82 (F): CB 38.078 38.078 38.871 -0.793 RESID 82 (F): H 8.455 8.455 8.469 -0.014 RESID 83 (D): N 118.244 118.244 119.576 -1.332 RESID 83 (D): HA 4.250 4.250 3.943 0.307 RESID 83 (D): CA 57.602 57.602 57.080 0.522 RESID 83 (D): CB 40.117 40.117 40.524 -0.407 RESID 83 (D): H 7.615 7.615 7.895 -0.280 RESID 84 (F): N 120.090 120.090 120.301 -0.211 RESID 84 (F): HA 4.319 4.319 4.292 0.027 RESID 84 (F): CA 61.110 61.110 61.144 -0.034 RESID 84 (F): CB 39.225 39.225 39.584 -0.359 RESID 84 (F): H 7.849 7.849 7.622 0.227 RESID 85 (I): N 122.915 122.915 120.491 2.424 RESID 85 (I): HA 3.372 3.372 3.644 -0.272 RESID 85 (I): CA 65.864 65.864 66.074 -0.210 RESID 85 (I): CB 38.422 38.422 38.113 0.309 RESID 85 (I): H 8.687 8.687 8.544 0.143 RESID 86 (L): N 119.481 119.481 117.486 1.995 RESID 86 (L): HA 3.715 3.715 3.926 -0.211 RESID 86 (L): CA 57.875 57.875 58.545 -0.670 RESID 86 (L): CB 40.602 40.602 40.717 -0.115 RESID 86 (L): H 8.682 8.682 8.420 0.262 RESID 87 (D): N 118.290 118.290 119.244 -0.954 RESID 87 (D): HA 4.255 4.255 4.190 0.065 RESID 87 (D): CA 57.604 57.604 57.436 0.168 RESID 87 (D): CB 40.580 40.580 40.328 0.252 RESID 87 (D): H 8.301 8.301 7.849 0.452 RESID 88 (N): N 115.606 115.606 118.156 -2.550 RESID 88 (N): HA 4.139 4.139 4.316 -0.177 RESID 88 (N): CA 57.067 57.067 56.070 0.997 RESID 88 (N): CB 39.734 39.734 38.840 0.894 RESID 88 (N): H 7.421 7.421 7.720 -0.299 RESID 89 (V): N 120.092 120.092 117.343 2.749 RESID 89 (V): HA 3.421 3.421 3.839 -0.418 RESID 89 (V): CA 66.777 66.777 65.497 1.280 RESID 89 (V): CB 31.592 31.592 31.133 0.459 RESID 89 (V): H 8.367 8.367 7.680 0.687 RESID 90 (Q): N 118.315 118.315 118.353 -0.038 RESID 90 (Q): HA 4.427 4.427 4.102 0.325 RESID 90 (Q): CA 58.918 58.918 58.544 0.374 RESID 90 (Q): CB 28.471 28.471 28.744 -0.273 RESID 90 (Q): H 8.780 8.780 8.154 0.626 RESID 91 (V): N 118.757 118.757 120.574 -1.817 RESID 91 (V): HA 3.720 3.720 3.750 -0.030 RESID 91 (V): CA 66.303 66.303 65.442 0.861 RESID 91 (V): CB 31.641 31.641 31.391 0.250 RESID 91 (V): H 7.640 7.640 7.939 -0.299 RESID 92 (V): N 120.289 120.289 119.883 0.406 RESID 92 (V): HA 3.728 3.728 3.680 0.048 RESID 92 (V): CA 66.270 66.270 66.422 -0.153 RESID 92 (V): CB 31.354 31.354 31.946 -0.592 RESID 92 (V): H 7.382 7.382 7.700 -0.318 RESID 93 (L): N 123.817 123.817 117.113 6.704 RESID 93 (L): HA 4.038 4.038 4.282 -0.244 RESID 93 (L): CA 58.777 58.777 57.913 0.864 RESID 93 (L): CB 41.790 41.790 41.464 0.326 RESID 93 (L): H 8.813 8.813 7.402 1.411 RESID 94 (Q): N 119.660 119.660 119.491 0.169 RESID 94 (Q): HA 3.990 3.990 4.283 -0.293 RESID 94 (Q): CA 58.977 58.977 58.544 0.433 RESID 94 (Q): CB 28.270 28.270 28.464 -0.194 RESID 94 (Q): H 8.469 8.469 7.795 0.674 RESID 95 (Q): N 117.593 117.593 116.136 1.457 RESID 95 (Q): HA 4.068 4.068 4.162 -0.094 RESID 95 (Q): CA 57.991 57.991 57.965 0.026 RESID 95 (Q): CB 28.548 28.548 28.779 -0.231 RESID 95 (Q): H 8.088 8.088 7.647 0.441 RESID 96 (T): N 113.065 113.065 112.841 0.224 RESID 96 (T): HA 4.003 4.003 4.205 -0.202 RESID 96 (T): CA 64.857 64.857 64.058 0.799 RESID 96 (T): CB 69.618 69.618 69.463 0.155 RESID 96 (T): H 7.970 7.970 7.623 0.347 RESID 97 (Y): N 118.178 118.178 118.383 -0.205 RESID 97 (Y): HA 4.717 4.717 4.569 0.148 RESID 97 (Y): CA 58.312 58.312 59.684 -1.372 RESID 97 (Y): CB 40.223 40.223 39.811 0.412 RESID 97 (Y): H 8.438 8.438 8.427 0.011 RESID 98 (G): N 109.735 109.735 104.062 5.673 RESID 98 (G): CA 45.908 45.908 45.154 0.754 RESID 98 (G): H 8.014 8.014 8.028 -0.014 RESID 99 (S): N 114.137 114.137 114.607 -0.470 RESID 99 (S): HA 4.642 4.642 4.784 -0.142 RESID 99 (S): CA 57.226 57.226 56.764 0.462 RESID 99 (S): CB 64.294 64.294 66.004 -1.710 RESID 99 (S): H 7.666 7.666 7.963 -0.297 RESID 100 (T): N 110.514 110.514 111.846 -1.332 RESID 100 (T): HA 4.424 4.424 4.477 -0.053 RESID 100 (T): CA 60.964 60.964 60.302 0.662 RESID 100 (T): CB 70.303 70.303 71.098 -0.795 RESID 100 (T): H 7.899 7.899 8.093 -0.194 RESID 101 (L): N 124.047 124.047 121.296 2.751 RESID 101 (L): HA 4.313 4.313 4.397 -0.084 RESID 101 (L): CA 54.930 54.930 54.234 0.696 RESID 101 (L): CB 42.501 42.501 43.028 -0.527 RESID 101 (L): H 8.847 8.847 8.373 0.474 RESID 102 (K): N 124.883 124.883 122.215 2.668 RESID 102 (K): HA 4.415 4.415 4.317 0.098 RESID 102 (K): CA 55.588 55.588 56.176 -0.588 RESID 102 (K): CB 32.596 32.596 31.731 0.865 RESID 102 (K): H 8.578 8.578 8.421 0.157 RESID 103 (V): N 122.753 122.753 127.821 -5.068 RESID 103 (V): HA 4.237 4.237 4.442 -0.205 RESID 103 (V): CA 61.956 61.956 61.574 0.383 RESID 103 (V): CB 32.747 32.747 32.307 0.440 RESID 103 (V): H 8.348 8.348 8.534 -0.186 N HA C CA CB H RESID 10 (P): ----- -0.049 ----- -0.650 -0.236 ----- RESID 11 (N): 0.191 0.037 ----- 0.011 -0.544 0.626 RESID 12 (L): 3.133 -0.341 ----- -0.526 0.051 -0.120 RESID 13 (A): 0.394 -0.346 ----- 1.250 -0.397 0.554 RESID 14 (G): 1.203 ----- ----- -0.260 ----- -0.077 RESID 15 (A): 3.236 0.284 ----- 0.075 1.548 0.167 RESID 16 (V): 8.717 0.121 ----- -1.744 0.663 0.098 RESID 17 (E): 4.018 0.135 ----- 1.859 -0.354 0.758 RESID 18 (F): ----- 0.102 ----- -0.043 -0.805 ----- RESID 19 (S): -1.165 -0.269 ----- -0.372 -0.357 0.424 RESID 20 (D): -0.244 -0.052 ----- 0.520 -0.185 -0.560 RESID 21 (V): ----- -0.366 ----- 0.955 0.233 ----- RESID 22 (K): ----- -0.319 ----- 0.924 0.154 ----- RESID 23 (T): -0.492 -0.356 ----- 0.182 -0.371 0.035 RESID 24 (L): ----- -0.235 ----- -0.171 0.272 0.177 RESID 25 (L): 0.333 -0.129 ----- 0.152 0.787 0.239 RESID 26 (K): -1.403 -0.159 ----- 1.324 -0.346 0.878 RESID 27 (E): 1.396 -0.297 ----- 1.094 0.011 -0.531 RESID 28 (W): 0.479 0.013 ----- -1.002 -0.473 0.070 RESID 29 (I): -2.458 -0.677 ----- -0.472 -0.184 0.954 RESID 30 (T): -7.466 0.011 ----- -1.316 1.287 -0.155 RESID 31 (T): -2.612 0.385 ----- -1.392 1.418 -0.392 RESID 32 (I): 2.769 0.243 ----- -0.900 -0.924 0.468 RESID 33 (S): 3.076 -0.265 ----- -0.193 -1.816 -0.180 RESID 34 (D): ----- -0.046 ----- -0.794 -1.235 -0.442 RESID 35 (P): ----- -0.293 ----- -0.594 -0.824 ----- RESID 36 (M): 1.779 0.080 ----- -0.113 -2.185 0.481 RESID 37 (E): 3.539 -0.089 ----- 0.622 0.496 0.206 RESID 38 (E): -1.300 -0.045 ----- 0.576 0.485 0.666 RESID 39 (D): -1.565 0.045 ----- 0.260 0.795 -0.947 RESID 40 (I): 0.970 -0.209 ----- 0.883 -0.475 0.441 RESID 41 (L): -1.476 -0.047 ----- 0.568 0.203 1.166 RESID 42 (Q): 0.348 0.077 ----- 0.626 0.271 -0.428 RESID 43 (V): 4.787 0.013 ----- 1.400 0.991 0.278 RESID 44 (V): -0.098 -0.414 ----- 1.569 0.276 0.901 RESID 45 (R): 0.572 0.097 ----- -0.192 0.129 0.443 RESID 46 (Y): -1.064 0.231 ----- -0.304 0.459 0.159 RESID 47 (C): -2.099 -0.017 ----- 0.436 0.182 0.294 RESID 48 (T): -2.441 -0.132 ----- -0.644 -0.618 0.299 RESID 49 (D): 5.162 -0.092 ----- 0.790 -1.323 0.793 RESID 50 (L): ----- -0.034 ----- 0.595 -0.467 ----- RESID 51 (I): 1.282 -0.296 ----- 1.171 0.364 -0.014 RESID 52 (E): 4.093 -0.164 ----- 0.866 -0.313 0.514 RESID 53 (E): 0.116 -0.161 ----- 0.140 0.100 -0.005 RESID 54 (K): 2.398 -0.298 ----- -0.644 -0.339 0.571 RESID 55 (D): 3.351 0.278 ----- -2.020 -1.576 0.146 RESID 56 (L): 2.432 -0.392 ----- 0.799 -0.356 -0.415 RESID 57 (E): 0.941 0.130 ----- -0.409 0.299 0.271 RESID 58 (K): 1.707 -0.212 ----- 1.005 0.108 0.055 RESID 59 (L): -1.288 -0.276 ----- 0.185 -0.036 0.181 RESID 60 (D): -2.134 -0.082 ----- -0.563 1.413 -0.145 RESID 61 (L): -2.168 -0.197 ----- 0.859 0.191 0.232 RESID 62 (V): 1.232 0.019 ----- 0.439 0.947 1.324 RESID 63 (I): 3.009 0.053 ----- -1.091 -0.746 0.949 RESID 64 (K): -0.095 -0.276 ----- 1.352 0.787 0.630 RESID 65 (Y): -0.344 -0.047 ----- 0.970 0.235 0.778 RESID 66 (M): -1.915 -0.276 ----- 1.156 0.343 -0.059 RESID 67 (K): 1.388 -0.506 ----- 0.934 0.704 0.362 RESID 68 (R): -2.055 -0.254 ----- 0.027 -0.174 -0.323 RESID 69 (L): -4.600 -0.007 ----- -0.247 1.056 -0.126 RESID 70 (M): -0.548 -0.051 ----- 1.515 0.498 0.535 RESID 71 (Q): -3.262 0.429 ----- -2.094 -0.892 -0.205 RESID 72 (Q): 2.215 0.124 ----- -0.104 0.454 -0.275 RESID 73 (S): -1.792 0.093 ----- 0.041 -1.043 0.078 RESID 74 (V): 5.141 -0.091 ----- 0.807 -0.721 0.105 RESID 75 (E): -0.878 0.093 ----- -0.486 -0.637 0.453 RESID 76 (S): ----- 0.274 ----- -2.029 0.995 -0.743 RESID 77 (V): 0.974 0.216 ----- -0.012 -0.242 0.698 RESID 78 (W): 1.031 0.174 ----- -1.104 -0.054 0.247 RESID 79 (N): 0.855 -0.206 ----- 0.808 0.359 -0.134 RESID 80 (M): -1.485 -0.005 ----- 0.398 0.479 -0.668 RESID 81 (A): 0.441 0.119 ----- -0.273 -0.355 0.117 RESID 82 (F): -1.571 -0.051 ----- 2.117 -0.793 -0.014 RESID 83 (D): -1.332 0.307 ----- 0.522 -0.407 -0.280 RESID 84 (F): -0.211 0.027 ----- -0.034 -0.359 0.227 RESID 85 (I): 2.424 -0.272 ----- -0.210 0.309 0.143 RESID 86 (L): 1.995 -0.211 ----- -0.670 -0.115 0.262 RESID 87 (D): -0.954 0.065 ----- 0.168 0.252 0.452 RESID 88 (N): -2.550 -0.177 ----- 0.997 0.894 -0.299 RESID 89 (V): 2.749 -0.418 ----- 1.280 0.459 0.687 RESID 90 (Q): -0.038 0.325 ----- 0.374 -0.273 0.626 RESID 91 (V): -1.817 -0.030 ----- 0.861 0.250 -0.299 RESID 92 (V): 0.406 0.048 ----- -0.153 -0.592 -0.318 RESID 93 (L): 6.704 -0.244 ----- 0.864 0.326 1.411 RESID 94 (Q): 0.169 -0.293 ----- 0.433 -0.194 0.674 RESID 95 (Q): 1.457 -0.094 ----- 0.026 -0.231 0.441 RESID 96 (T): 0.224 -0.202 ----- 0.799 0.155 0.347 RESID 97 (Y): -0.205 0.148 ----- -1.372 0.412 0.011 RESID 98 (G): 5.673 ----- ----- 0.754 ----- -0.014 RESID 99 (S): -0.470 -0.142 ----- 0.462 -1.710 -0.297 RESID 100 (T): -1.332 -0.053 ----- 0.662 -0.795 -0.194 RESID 101 (L): 2.751 -0.084 ----- 0.696 -0.527 0.474 RESID 102 (K): 2.668 0.098 ----- -0.588 0.865 0.157 RESID 103 (V): -5.068 -0.205 ----- 0.383 0.440 -0.186 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 86 Average Difference: -0.456 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 97 Average Difference: 0.061 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.887 ppm Count: 95 Average Difference: -0.154 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 93 Average Difference: 0.043 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 89 Average Difference: -0.188 +/- 0.458 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.811 -2.466 RESID 9 (A): HA 4.549 4.549 4.407 0.142 RESID 9 (A): CA 50.151 50.151 50.978 -0.827 RESID 9 (A): CB 18.185 18.185 19.058 -0.873 RESID 9 (A): H 7.992 7.992 8.246 -0.254 RESID 10 (P): HA 4.299 4.299 4.205 0.094 RESID 10 (P): CA 62.937 62.937 63.709 -0.772 RESID 10 (P): CB 31.902 31.902 32.448 -0.546 RESID 11 (N): N 117.877 117.877 112.441 5.436 RESID 11 (N): HA 4.646 4.646 4.654 -0.008 RESID 11 (N): CA 53.077 53.077 53.068 0.009 RESID 11 (N): CB 38.590 38.590 39.388 -0.798 RESID 11 (N): H 8.467 8.467 7.553 0.914 RESID 12 (L): N 122.874 122.874 119.050 3.824 RESID 12 (L): HA 4.290 4.290 5.020 -0.730 RESID 12 (L): CA 55.170 55.170 55.633 -0.463 RESID 12 (L): CB 42.131 42.131 42.737 -0.606 RESID 12 (L): H 8.196 8.196 8.391 -0.195 RESID 13 (A): N 123.854 123.854 121.907 1.947 RESID 13 (A): HA 4.243 4.243 4.881 -0.638 RESID 13 (A): CA 52.672 52.672 52.031 0.641 RESID 13 (A): CB 18.923 18.923 20.128 -1.205 RESID 13 (A): H 8.214 8.214 8.011 0.203 RESID 14 (G): N 107.993 107.993 105.898 2.095 RESID 14 (G): CA 44.989 44.989 45.497 -0.508 RESID 14 (G): H 8.246 8.246 8.557 -0.311 RESID 15 (A): N 123.594 123.594 120.193 3.401 RESID 15 (A): HA 4.330 4.330 3.996 0.334 RESID 15 (A): CA 52.147 52.147 52.350 -0.203 RESID 15 (A): CB 18.941 18.941 17.193 1.748 RESID 15 (A): H 8.017 8.017 8.225 -0.208 RESID 16 (V): N 119.010 119.010 113.642 5.368 RESID 16 (V): HA 4.036 4.036 3.820 0.216 RESID 16 (V): CA 62.127 62.127 64.263 -2.136 RESID 16 (V): CB 32.727 32.727 31.888 0.839 RESID 16 (V): H 8.060 8.060 8.179 -0.119 RESID 17 (E): N 124.211 124.211 119.469 4.742 RESID 17 (E): HA 4.429 4.429 4.401 0.028 RESID 17 (E): CA 57.429 57.429 55.348 2.081 RESID 17 (E): CB 29.421 29.421 30.271 -0.850 RESID 17 (E): H 8.436 8.436 7.882 0.554 RESID 18 (F): HA 4.291 4.291 4.251 0.040 RESID 18 (F): CA 60.955 60.955 60.225 0.730 RESID 18 (F): CB 38.464 38.464 39.207 -0.743 RESID 19 (S): N 112.147 112.147 114.117 -1.970 RESID 19 (S): HA 3.659 3.659 3.896 -0.237 RESID 19 (S): CA 61.576 61.576 62.017 -0.441 RESID 19 (S): CB 61.649 61.649 62.243 -0.594 RESID 19 (S): H 8.871 8.871 8.348 0.523 RESID 20 (D): N 120.916 120.916 121.601 -0.685 RESID 20 (D): HA 4.492 4.492 4.407 0.085 RESID 20 (D): CA 56.696 56.696 57.145 -0.449 RESID 20 (D): CB 40.543 40.543 40.282 0.260 RESID 20 (D): H 7.019 7.019 7.623 -0.604 RESID 21 (V): HA 3.224 3.224 3.575 -0.351 RESID 21 (V): CA 66.801 66.801 66.235 0.566 RESID 21 (V): CB 31.741 31.741 31.421 0.320 RESID 22 (K): HA 3.435 3.435 3.849 -0.413 RESID 22 (K): CA 60.282 60.282 59.439 0.843 RESID 22 (K): CB 31.283 31.283 31.759 -0.476 RESID 23 (T): N 116.224 116.224 117.079 -0.855 RESID 23 (T): HA 3.796 3.796 4.106 -0.310 RESID 23 (T): CA 66.591 66.591 67.687 -1.096 RESID 23 (T): CB 68.361 68.361 68.683 -0.322 RESID 23 (T): H 7.391 7.391 7.395 -0.004 RESID 24 (L): HA 4.022 4.022 4.440 -0.418 RESID 24 (L): CA 57.911 57.911 58.333 -0.422 RESID 24 (L): CB 42.110 42.110 41.103 1.007 RESID 24 (L): H 7.699 7.699 7.644 0.055 RESID 25 (L): N 118.389 118.389 118.892 -0.503 RESID 25 (L): HA 4.135 4.135 4.243 -0.108 RESID 25 (L): CA 57.864 57.864 57.678 0.186 RESID 25 (L): CB 42.653 42.653 41.814 0.839 RESID 25 (L): H 8.331 8.331 7.889 0.442 RESID 26 (K): N 118.433 118.433 119.019 -0.586 RESID 26 (K): HA 3.833 3.833 4.007 -0.174 RESID 26 (K): CA 60.095 60.095 59.122 0.973 RESID 26 (K): CB 31.623 31.623 32.767 -1.144 RESID 26 (K): H 8.464 8.464 7.708 0.756 RESID 27 (E): N 120.838 120.838 120.112 0.726 RESID 27 (E): HA 3.945 3.945 4.046 -0.101 RESID 27 (E): CA 59.509 59.509 58.825 0.684 RESID 27 (E): CB 29.199 29.199 28.951 0.248 RESID 27 (E): H 8.246 8.246 8.851 -0.605 RESID 28 (W): N 122.200 122.200 120.841 1.359 RESID 28 (W): HA 4.597 4.597 4.556 0.041 RESID 28 (W): CA 59.443 59.443 60.346 -0.903 RESID 28 (W): CB 29.083 29.083 29.631 -0.548 RESID 28 (W): H 8.143 8.143 7.879 0.264 RESID 29 (I): N 114.954 114.954 117.199 -2.245 RESID 29 (I): HA 2.742 2.742 3.507 -0.765 RESID 29 (I): CA 62.759 62.759 62.572 0.187 RESID 29 (I): CB 37.992 37.992 38.447 -0.455 RESID 29 (I): H 7.999 7.999 7.631 0.368 RESID 30 (T): N 106.869 106.869 111.800 -4.931 RESID 30 (T): HA 4.117 4.117 4.187 -0.070 RESID 30 (T): CA 63.447 63.447 64.180 -0.733 RESID 30 (T): CB 70.045 70.045 69.540 0.505 RESID 30 (T): H 7.622 7.622 7.671 -0.049 RESID 31 (T): N 111.890 111.890 115.395 -3.505 RESID 31 (T): HA 4.503 4.503 4.136 0.367 RESID 31 (T): CA 63.231 63.231 64.812 -1.581 RESID 31 (T): CB 70.556 70.556 69.191 1.365 RESID 31 (T): H 7.588 7.588 7.997 -0.409 RESID 32 (I): N 123.663 123.663 120.414 3.249 RESID 32 (I): HA 4.499 4.499 4.343 0.156 RESID 32 (I): CA 59.426 59.426 58.521 0.905 RESID 32 (I): CB 37.378 37.378 39.207 -1.829 RESID 32 (I): H 7.929 7.929 7.348 0.581 RESID 33 (S): N 119.544 119.544 120.863 -1.319 RESID 33 (S): HA 4.523 4.523 4.718 -0.195 RESID 33 (S): CA 59.189 59.189 57.295 1.893 RESID 33 (S): CB 63.838 63.838 64.719 -0.881 RESID 33 (S): H 8.418 8.418 8.444 -0.026 RESID 34 (D): HA 4.821 4.821 4.222 0.599 RESID 34 (D): CA 51.168 51.168 54.319 -3.151 RESID 34 (D): CB 41.139 41.139 40.004 1.135 RESID 34 (D): H 7.730 7.730 8.993 -1.263 RESID 35 (P): HA 4.167 4.167 4.274 -0.107 RESID 35 (P): CA 62.085 62.085 62.787 -0.702 RESID 35 (P): CB 31.767 31.767 32.532 -0.765 RESID 36 (M): N 121.309 121.309 117.977 3.332 RESID 36 (M): HA 4.565 4.565 4.644 -0.079 RESID 36 (M): CA 53.867 53.867 54.228 -0.361 RESID 36 (M): CB 32.411 32.411 35.154 -2.743 RESID 36 (M): H 9.165 9.165 8.784 0.381 RESID 37 (E): N 125.284 125.284 120.912 4.372 RESID 37 (E): HA 3.744 3.744 3.809 -0.065 RESID 37 (E): CA 60.307 60.307 59.671 0.636 RESID 37 (E): CB 29.448 29.448 28.808 0.640 RESID 37 (E): H 9.034 9.034 8.874 0.160 RESID 38 (E): N 116.000 116.000 117.894 -1.894 RESID 38 (E): HA 4.003 4.003 4.032 -0.029 RESID 38 (E): CA 59.588 59.588 59.040 0.548 RESID 38 (E): CB 29.280 29.280 28.831 0.449 RESID 38 (E): H 9.356 9.356 8.779 0.577 RESID 39 (D): N 118.974 118.974 120.333 -1.359 RESID 39 (D): HA 4.493 4.493 4.465 0.028 RESID 39 (D): CA 57.231 57.231 57.896 -0.665 RESID 39 (D): CB 41.226 41.226 40.672 0.554 RESID 39 (D): H 7.169 7.169 7.999 -0.830 RESID 40 (I): N 120.269 120.269 118.570 1.699 RESID 40 (I): HA 3.845 3.845 4.009 -0.164 RESID 40 (I): CA 65.345 65.345 64.635 0.710 RESID 40 (I): CB 37.500 37.500 38.228 -0.728 RESID 40 (I): H 7.766 7.766 7.319 0.447 RESID 41 (L): N 118.715 118.715 119.614 -0.899 RESID 41 (L): HA 4.131 4.131 4.041 0.090 RESID 41 (L): CA 57.835 57.835 57.631 0.204 RESID 41 (L): CB 40.819 40.819 41.168 -0.349 RESID 41 (L): H 8.726 8.726 7.331 1.395 RESID 42 (Q): N 119.539 119.539 118.583 0.956 RESID 42 (Q): HA 4.177 4.177 4.068 0.109 RESID 42 (Q): CA 59.241 59.241 59.028 0.213 RESID 42 (Q): CB 28.518 28.518 28.816 -0.298 RESID 42 (Q): H 7.768 7.768 7.772 -0.004 RESID 43 (V): N 121.194 121.194 116.283 4.911 RESID 43 (V): HA 3.787 3.787 3.710 0.077 RESID 43 (V): CA 66.760 66.760 65.920 0.840 RESID 43 (V): CB 31.423 31.423 31.376 0.047 RESID 43 (V): H 7.712 7.712 7.444 0.268 RESID 44 (V): N 120.876 120.876 119.560 1.316 RESID 44 (V): HA 3.422 3.422 3.832 -0.410 RESID 44 (V): CA 67.910 67.910 66.045 1.865 RESID 44 (V): CB 31.392 31.392 31.036 0.356 RESID 44 (V): H 8.232 8.232 7.836 0.396 RESID 45 (R): N 120.934 120.934 119.933 1.001 RESID 45 (R): HA 4.148 4.148 4.058 0.090 RESID 45 (R): CA 58.593 58.593 58.761 -0.169 RESID 45 (R): CB 29.608 29.608 29.499 0.109 RESID 45 (R): H 8.489 8.489 7.756 0.733 RESID 46 (Y): N 120.548 120.548 121.143 -0.595 RESID 46 (Y): HA 4.547 4.547 4.336 0.211 RESID 46 (Y): CA 60.926 60.926 61.007 -0.081 RESID 46 (Y): CB 38.447 38.447 38.109 0.338 RESID 46 (Y): H 7.870 7.870 7.498 0.372 RESID 47 (C): N 115.132 115.132 118.448 -3.316 RESID 47 (C): HA 3.738 3.738 3.671 0.067 RESID 47 (C): CA 64.313 64.313 64.299 0.014 RESID 47 (C): CB 27.744 27.744 27.578 0.167 RESID 47 (C): H 8.109 8.109 7.789 0.320 RESID 48 (T): N 114.153 114.153 114.688 -0.535 RESID 48 (T): HA 3.877 3.877 4.044 -0.167 RESID 48 (T): CA 66.755 66.755 66.405 0.350 RESID 48 (T): CB 67.593 67.593 67.851 -0.258 RESID 48 (T): H 8.776 8.776 8.246 0.530 RESID 49 (D): N 126.528 126.528 120.757 5.771 RESID 49 (D): HA 4.425 4.425 4.600 -0.175 RESID 49 (D): CA 57.688 57.688 56.439 1.249 RESID 49 (D): CB 39.249 39.249 40.813 -1.564 RESID 49 (D): H 8.697 8.697 7.589 1.108 RESID 50 (L): HA 3.924 3.924 4.188 -0.264 RESID 50 (L): CA 58.157 58.157 57.261 0.896 RESID 50 (L): CB 41.408 41.408 42.143 -0.735 RESID 51 (I): N 118.832 118.832 117.410 1.422 RESID 51 (I): HA 3.417 3.417 3.726 -0.309 RESID 51 (I): CA 66.261 66.261 65.229 1.032 RESID 51 (I): CB 37.691 37.691 37.391 0.300 RESID 51 (I): H 7.639 7.639 7.648 -0.009 RESID 52 (E): N 123.247 123.247 119.353 3.894 RESID 52 (E): HA 4.001 4.001 4.164 -0.163 RESID 52 (E): CA 59.592 59.592 58.632 0.960 RESID 52 (E): CB 29.068 29.068 29.203 -0.135 RESID 52 (E): H 8.506 8.506 8.164 0.342 RESID 53 (E): N 116.384 116.384 116.241 0.143 RESID 53 (E): HA 4.294 4.294 4.451 -0.157 RESID 53 (E): CA 55.907 55.907 55.790 0.117 RESID 53 (E): CB 29.710 29.710 29.727 -0.017 RESID 53 (E): H 7.716 7.716 7.597 0.119 RESID 54 (K): N 116.934 116.934 114.547 2.387 RESID 54 (K): HA 3.662 3.662 3.966 -0.304 RESID 54 (K): CA 57.278 57.278 58.085 -0.807 RESID 54 (K): CB 29.785 29.785 30.216 -0.431 RESID 54 (K): H 8.089 8.089 7.515 0.574 RESID 55 (D): N 122.549 122.549 118.979 3.570 RESID 55 (D): HA 5.058 5.058 4.797 0.261 RESID 55 (D): CA 51.306 51.306 53.964 -2.658 RESID 55 (D): CB 38.856 38.856 40.038 -1.182 RESID 55 (D): H 8.497 8.497 8.477 0.020 RESID 56 (L): N 119.627 119.627 116.595 3.032 RESID 56 (L): HA 3.901 3.901 4.369 -0.468 RESID 56 (L): CA 56.528 56.528 55.245 1.283 RESID 56 (L): CB 40.034 40.034 40.376 -0.342 RESID 56 (L): H 7.578 7.578 7.881 -0.303 RESID 57 (E): N 121.433 121.433 121.321 0.112 RESID 57 (E): HA 4.041 4.041 3.875 0.166 RESID 57 (E): CA 59.321 59.321 59.903 -0.582 RESID 57 (E): CB 29.229 29.229 28.901 0.328 RESID 57 (E): H 8.614 8.614 8.452 0.162 RESID 58 (K): N 119.832 119.832 117.982 1.850 RESID 58 (K): HA 3.760 3.760 3.884 -0.124 RESID 58 (K): CA 59.273 59.273 58.167 1.106 RESID 58 (K): CB 32.370 32.370 32.085 0.285 RESID 58 (K): H 7.527 7.527 7.732 -0.205 RESID 59 (L): N 117.844 117.844 121.926 -4.082 RESID 59 (L): HA 3.912 3.912 4.014 -0.102 RESID 59 (L): CA 57.865 57.865 57.939 -0.074 RESID 59 (L): CB 41.382 41.382 41.490 -0.108 RESID 59 (L): H 7.570 7.570 7.680 -0.110 RESID 60 (D): N 117.630 117.630 118.483 -0.853 RESID 60 (D): HA 4.273 4.273 4.311 -0.038 RESID 60 (D): CA 57.695 57.695 58.083 -0.388 RESID 60 (D): CB 42.074 42.074 40.651 1.423 RESID 60 (D): H 7.849 7.849 8.118 -0.269 RESID 61 (L): N 116.500 116.500 118.662 -2.162 RESID 61 (L): HA 3.924 3.924 4.131 -0.207 RESID 61 (L): CA 57.886 57.886 56.977 0.909 RESID 61 (L): CB 41.825 41.825 41.609 0.216 RESID 61 (L): H 7.484 7.484 7.397 0.087 RESID 62 (V): N 120.681 120.681 119.391 1.290 RESID 62 (V): HA 3.963 3.963 3.936 0.027 RESID 62 (V): CA 66.843 66.843 66.487 0.356 RESID 62 (V): CB 31.954 31.954 31.361 0.593 RESID 62 (V): H 8.682 8.682 7.286 1.396 RESID 63 (I): N 122.448 122.448 117.664 4.784 RESID 63 (I): HA 3.995 3.995 3.898 0.097 RESID 63 (I): CA 63.777 63.777 63.717 0.060 RESID 63 (I): CB 35.707 35.707 36.168 -0.461 RESID 63 (I): H 8.824 8.824 8.107 0.717 RESID 64 (K): N 118.898 118.898 118.958 -0.060 RESID 64 (K): HA 3.889 3.889 4.140 -0.251 RESID 64 (K): CA 60.416 60.416 59.392 1.024 RESID 64 (K): CB 32.563 32.563 32.237 0.326 RESID 64 (K): H 8.368 8.368 7.633 0.735 RESID 65 (Y): N 121.217 121.217 121.929 -0.712 RESID 65 (Y): HA 4.330 4.330 4.387 -0.057 RESID 65 (Y): CA 61.779 61.779 60.627 1.152 RESID 65 (Y): CB 38.898 38.898 38.894 0.004 RESID 65 (Y): H 8.200 8.200 7.869 0.331 RESID 66 (M): N 116.741 116.741 117.904 -1.163 RESID 66 (M): HA 3.682 3.682 4.113 -0.431 RESID 66 (M): CA 60.444 60.444 59.031 1.413 RESID 66 (M): CB 33.627 33.627 33.367 0.259 RESID 66 (M): H 8.681 8.681 8.705 -0.024 RESID 67 (K): N 119.826 119.826 118.180 1.646 RESID 67 (K): HA 2.637 2.637 2.912 -0.275 RESID 67 (K): CA 59.949 59.949 58.742 1.207 RESID 67 (K): CB 32.596 32.596 31.645 0.951 RESID 67 (K): H 8.563 8.563 8.039 0.524 RESID 68 (R): N 116.343 116.343 118.660 -2.317 RESID 68 (R): HA 3.859 3.859 4.414 -0.555 RESID 68 (R): CA 58.254 58.254 58.081 0.173 RESID 68 (R): CB 29.605 29.605 29.977 -0.372 RESID 68 (R): H 7.117 7.117 7.453 -0.336 RESID 69 (L): N 116.573 116.573 120.956 -4.383 RESID 69 (L): HA 3.847 3.847 3.918 -0.071 RESID 69 (L): CA 56.861 56.861 56.992 -0.131 RESID 69 (L): CB 42.950 42.950 42.059 0.892 RESID 69 (L): H 7.360 7.360 7.364 -0.004 RESID 70 (M): N 115.874 115.874 115.712 0.162 RESID 70 (M): HA 3.823 3.823 3.885 -0.062 RESID 70 (M): CA 59.195 59.195 57.481 1.714 RESID 70 (M): CB 32.315 32.315 31.913 0.402 RESID 70 (M): H 8.769 8.769 7.645 1.124 RESID 71 (Q): N 114.286 114.286 116.380 -2.094 RESID 71 (Q): HA 4.416 4.416 3.976 0.440 RESID 71 (Q): CA 56.527 56.527 58.130 -1.603 RESID 71 (Q): CB 27.446 27.446 29.080 -1.634 RESID 71 (Q): H 7.522 7.522 7.498 0.024 RESID 72 (Q): N 117.645 117.645 115.324 2.321 RESID 72 (Q): HA 4.198 4.198 4.092 0.106 RESID 72 (Q): CA 56.549 56.549 56.629 -0.080 RESID 72 (Q): CB 28.824 28.824 28.224 0.600 RESID 72 (Q): H 7.279 7.279 7.629 -0.350 RESID 73 (S): N 113.600 113.600 114.779 -1.179 RESID 73 (S): HA 4.504 4.504 4.347 0.157 RESID 73 (S): CA 57.600 57.600 58.060 -0.460 RESID 73 (S): CB 63.542 63.542 64.086 -0.544 RESID 73 (S): H 7.588 7.588 7.335 0.253 RESID 74 (V): N 121.652 121.652 117.706 3.946 RESID 74 (V): HA 4.136 4.136 4.248 -0.112 RESID 74 (V): CA 62.985 62.985 62.702 0.284 RESID 74 (V): CB 31.797 31.797 32.252 -0.455 RESID 74 (V): H 8.300 8.300 8.201 0.099 RESID 75 (E): N 120.481 120.481 122.602 -2.121 RESID 75 (E): HA 4.415 4.415 4.371 0.044 RESID 75 (E): CA 56.061 56.061 57.020 -0.959 RESID 75 (E): CB 29.153 29.153 29.234 -0.081 RESID 75 (E): H 8.486 8.486 8.431 0.055 RESID 76 (S): HA 4.498 4.498 4.140 0.358 RESID 76 (S): CA 59.426 59.426 62.336 -2.910 RESID 76 (S): CB 64.071 64.071 63.054 1.017 RESID 76 (S): H 8.142 8.142 8.804 -0.662 RESID 77 (V): N 122.712 122.712 121.203 1.509 RESID 77 (V): HA 4.036 4.036 3.722 0.314 RESID 77 (V): CA 64.600 64.600 66.006 -1.406 RESID 77 (V): CB 30.843 30.843 31.591 -0.748 RESID 77 (V): H 8.750 8.750 8.171 0.579 RESID 78 (W): N 121.247 121.247 119.312 1.935 RESID 78 (W): HA 4.507 4.507 4.334 0.173 RESID 78 (W): CA 59.753 59.753 60.692 -0.939 RESID 78 (W): CB 29.332 29.332 29.382 -0.050 RESID 78 (W): H 7.837 7.837 7.660 0.177 RESID 79 (N): N 119.032 119.032 118.548 0.484 RESID 79 (N): HA 4.382 4.382 4.555 -0.173 RESID 79 (N): CA 57.406 57.406 56.869 0.537 RESID 79 (N): CB 38.813 38.813 38.599 0.214 RESID 79 (N): H 7.856 7.856 8.189 -0.333 RESID 80 (M): N 117.280 117.280 118.691 -1.411 RESID 80 (M): HA 4.383 4.383 4.310 0.073 RESID 80 (M): CA 58.111 58.111 58.950 -0.839 RESID 80 (M): CB 32.350 32.350 32.543 -0.193 RESID 80 (M): H 7.765 7.765 8.715 -0.950 RESID 81 (A): N 123.582 123.582 122.900 0.682 RESID 81 (A): HA 4.220 4.220 4.094 0.126 RESID 81 (A): CA 54.997 54.997 55.248 -0.251 RESID 81 (A): CB 17.615 17.615 17.937 -0.322 RESID 81 (A): H 8.019 8.019 7.994 0.025 RESID 82 (F): N 117.853 117.853 119.061 -1.208 RESID 82 (F): HA 4.201 4.201 4.233 -0.032 RESID 82 (F): CA 62.679 62.679 60.520 2.159 RESID 82 (F): CB 38.078 38.078 38.948 -0.870 RESID 82 (F): H 8.455 8.455 8.001 0.454 RESID 83 (D): N 118.244 118.244 119.870 -1.626 RESID 83 (D): HA 4.250 4.250 3.927 0.323 RESID 83 (D): CA 57.602 57.602 57.579 0.023 RESID 83 (D): CB 40.117 40.117 40.764 -0.647 RESID 83 (D): H 7.615 7.615 7.801 -0.186 RESID 84 (F): N 120.090 120.090 120.430 -0.340 RESID 84 (F): HA 4.319 4.319 4.232 0.087 RESID 84 (F): CA 61.110 61.110 61.345 -0.235 RESID 84 (F): CB 39.225 39.225 39.487 -0.262 RESID 84 (F): H 7.849 7.849 7.637 0.212 RESID 85 (I): N 122.915 122.915 120.190 2.725 RESID 85 (I): HA 3.372 3.372 3.587 -0.215 RESID 85 (I): CA 65.864 65.864 66.125 -0.261 RESID 85 (I): CB 38.422 38.422 38.015 0.407 RESID 85 (I): H 8.687 8.687 8.677 0.010 RESID 86 (L): N 119.481 119.481 117.902 1.579 RESID 86 (L): HA 3.715 3.715 3.918 -0.203 RESID 86 (L): CA 57.875 57.875 58.385 -0.510 RESID 86 (L): CB 40.602 40.602 40.733 -0.131 RESID 86 (L): H 8.682 8.682 8.315 0.367 RESID 87 (D): N 118.290 118.290 118.962 -0.672 RESID 87 (D): HA 4.255 4.255 4.248 0.007 RESID 87 (D): CA 57.604 57.604 56.981 0.623 RESID 87 (D): CB 40.580 40.580 40.508 0.073 RESID 87 (D): H 8.301 8.301 7.675 0.626 RESID 88 (N): N 115.606 115.606 118.016 -2.410 RESID 88 (N): HA 4.139 4.139 4.374 -0.235 RESID 88 (N): CA 57.067 57.067 56.060 1.007 RESID 88 (N): CB 39.734 39.734 39.056 0.679 RESID 88 (N): H 7.421 7.421 7.880 -0.459 RESID 89 (V): N 120.092 120.092 117.150 2.942 RESID 89 (V): HA 3.421 3.421 3.862 -0.441 RESID 89 (V): CA 66.777 66.777 65.617 1.160 RESID 89 (V): CB 31.592 31.592 31.659 -0.067 RESID 89 (V): H 8.367 8.367 8.100 0.267 RESID 90 (Q): N 118.315 118.315 117.986 0.329 RESID 90 (Q): HA 4.427 4.427 4.140 0.287 RESID 90 (Q): CA 58.918 58.918 58.177 0.741 RESID 90 (Q): CB 28.471 28.471 28.664 -0.193 RESID 90 (Q): H 8.780 8.780 8.107 0.673 RESID 91 (V): N 118.757 118.757 120.359 -1.602 RESID 91 (V): HA 3.720 3.720 3.737 -0.017 RESID 91 (V): CA 66.303 66.303 65.344 0.959 RESID 91 (V): CB 31.641 31.641 31.524 0.117 RESID 91 (V): H 7.640 7.640 7.495 0.145 RESID 92 (V): N 120.289 120.289 120.045 0.244 RESID 92 (V): HA 3.728 3.728 3.677 0.051 RESID 92 (V): CA 66.270 66.270 66.465 -0.195 RESID 92 (V): CB 31.354 31.354 31.963 -0.609 RESID 92 (V): H 7.382 7.382 7.761 -0.379 RESID 93 (L): N 123.817 123.817 116.640 7.177 RESID 93 (L): HA 4.038 4.038 4.219 -0.181 RESID 93 (L): CA 58.777 58.777 57.975 0.802 RESID 93 (L): CB 41.790 41.790 41.318 0.472 RESID 93 (L): H 8.813 8.813 7.406 1.407 RESID 94 (Q): N 119.660 119.660 119.528 0.132 RESID 94 (Q): HA 3.990 3.990 4.277 -0.287 RESID 94 (Q): CA 58.977 58.977 58.562 0.416 RESID 94 (Q): CB 28.270 28.270 28.435 -0.165 RESID 94 (Q): H 8.469 8.469 7.772 0.697 RESID 95 (Q): N 117.593 117.593 117.070 0.523 RESID 95 (Q): HA 4.068 4.068 4.156 -0.088 RESID 95 (Q): CA 57.991 57.991 58.154 -0.163 RESID 95 (Q): CB 28.548 28.548 28.749 -0.201 RESID 95 (Q): H 8.088 8.088 7.681 0.407 RESID 96 (T): N 113.065 113.065 112.307 0.758 RESID 96 (T): HA 4.003 4.003 4.137 -0.134 RESID 96 (T): CA 64.857 64.857 64.052 0.805 RESID 96 (T): CB 69.618 69.618 69.236 0.382 RESID 96 (T): H 7.970 7.970 7.669 0.301 RESID 97 (Y): N 118.178 118.178 118.404 -0.226 RESID 97 (Y): HA 4.717 4.717 4.569 0.148 RESID 97 (Y): CA 58.312 58.312 59.682 -1.370 RESID 97 (Y): CB 40.223 40.223 39.795 0.428 RESID 97 (Y): H 8.438 8.438 8.436 0.002 RESID 98 (G): N 109.735 109.735 103.854 5.881 RESID 98 (G): CA 45.908 45.908 45.104 0.804 RESID 98 (G): H 8.014 8.014 8.027 -0.013 RESID 99 (S): N 114.137 114.137 114.665 -0.528 RESID 99 (S): HA 4.642 4.642 4.812 -0.170 RESID 99 (S): CA 57.226 57.226 57.287 -0.061 RESID 99 (S): CB 64.294 64.294 66.121 -1.827 RESID 99 (S): H 7.666 7.666 7.994 -0.328 RESID 100 (T): N 110.514 110.514 111.448 -0.934 RESID 100 (T): HA 4.424 4.424 4.521 -0.097 RESID 100 (T): CA 60.964 60.964 60.154 0.810 RESID 100 (T): CB 70.303 70.303 70.988 -0.685 RESID 100 (T): H 7.899 7.899 8.041 -0.142 RESID 101 (L): N 124.047 124.047 122.266 1.781 RESID 101 (L): HA 4.313 4.313 4.369 -0.056 RESID 101 (L): CA 54.930 54.930 54.658 0.272 RESID 101 (L): CB 42.501 42.501 42.730 -0.229 RESID 101 (L): H 8.847 8.847 8.241 0.606 RESID 102 (K): N 124.883 124.883 121.373 3.510 RESID 102 (K): HA 4.415 4.415 4.243 0.172 RESID 102 (K): CA 55.588 55.588 56.286 -0.698 RESID 102 (K): CB 32.596 32.596 32.828 -0.232 RESID 102 (K): H 8.578 8.578 8.205 0.373 RESID 103 (V): N 122.753 122.753 127.149 -4.396 RESID 103 (V): HA 4.237 4.237 4.443 -0.206 RESID 103 (V): CA 61.956 61.956 61.758 0.198 RESID 103 (V): CB 32.747 32.747 31.935 0.812 RESID 103 (V): H 8.348 8.348 8.512 -0.164 N HA C CA CB H RESID 10 (P): ----- 0.094 ----- -0.772 -0.546 ----- RESID 11 (N): 5.436 -0.008 ----- 0.009 -0.798 0.914 RESID 12 (L): 3.824 -0.730 ----- -0.463 -0.606 -0.195 RESID 13 (A): 1.947 -0.638 ----- 0.641 -1.205 0.203 RESID 14 (G): 2.095 ----- ----- -0.508 ----- -0.311 RESID 15 (A): 3.401 0.334 ----- -0.203 1.748 -0.208 RESID 16 (V): 5.368 0.216 ----- -2.136 0.839 -0.119 RESID 17 (E): 4.742 0.028 ----- 2.081 -0.850 0.554 RESID 18 (F): ----- 0.040 ----- 0.730 -0.743 ----- RESID 19 (S): -1.970 -0.237 ----- -0.441 -0.594 0.523 RESID 20 (D): -0.685 0.085 ----- -0.449 0.260 -0.604 RESID 21 (V): ----- -0.351 ----- 0.566 0.320 ----- RESID 22 (K): ----- -0.413 ----- 0.843 -0.476 ----- RESID 23 (T): -0.855 -0.310 ----- -1.096 -0.322 -0.004 RESID 24 (L): ----- -0.418 ----- -0.422 1.007 0.055 RESID 25 (L): -0.503 -0.108 ----- 0.186 0.839 0.442 RESID 26 (K): -0.586 -0.174 ----- 0.973 -1.144 0.756 RESID 27 (E): 0.726 -0.101 ----- 0.684 0.248 -0.605 RESID 28 (W): 1.359 0.041 ----- -0.903 -0.548 0.264 RESID 29 (I): -2.245 -0.765 ----- 0.187 -0.455 0.368 RESID 30 (T): -4.931 -0.070 ----- -0.733 0.505 -0.049 RESID 31 (T): -3.505 0.367 ----- -1.581 1.365 -0.409 RESID 32 (I): 3.249 0.156 ----- 0.905 -1.829 0.581 RESID 33 (S): -1.319 -0.195 ----- 1.893 -0.881 -0.026 RESID 34 (D): ----- 0.599 ----- -3.151 1.135 -1.263 RESID 35 (P): ----- -0.107 ----- -0.702 -0.765 ----- RESID 36 (M): 3.332 -0.079 ----- -0.361 -2.743 0.381 RESID 37 (E): 4.372 -0.065 ----- 0.636 0.640 0.160 RESID 38 (E): -1.894 -0.029 ----- 0.548 0.449 0.577 RESID 39 (D): -1.359 0.028 ----- -0.665 0.554 -0.830 RESID 40 (I): 1.699 -0.164 ----- 0.710 -0.728 0.447 RESID 41 (L): -0.899 0.090 ----- 0.204 -0.349 1.395 RESID 42 (Q): 0.956 0.109 ----- 0.213 -0.298 -0.004 RESID 43 (V): 4.911 0.077 ----- 0.840 0.047 0.268 RESID 44 (V): 1.316 -0.410 ----- 1.865 0.356 0.396 RESID 45 (R): 1.001 0.090 ----- -0.169 0.109 0.733 RESID 46 (Y): -0.595 0.211 ----- -0.081 0.338 0.372 RESID 47 (C): -3.316 0.067 ----- 0.014 0.167 0.320 RESID 48 (T): -0.535 -0.167 ----- 0.350 -0.258 0.530 RESID 49 (D): 5.771 -0.175 ----- 1.249 -1.564 1.108 RESID 50 (L): ----- -0.264 ----- 0.896 -0.735 ----- RESID 51 (I): 1.422 -0.309 ----- 1.032 0.300 -0.009 RESID 52 (E): 3.894 -0.163 ----- 0.960 -0.135 0.342 RESID 53 (E): 0.143 -0.157 ----- 0.117 -0.017 0.119 RESID 54 (K): 2.387 -0.304 ----- -0.807 -0.431 0.574 RESID 55 (D): 3.570 0.261 ----- -2.658 -1.182 0.020 RESID 56 (L): 3.032 -0.468 ----- 1.283 -0.342 -0.303 RESID 57 (E): 0.112 0.166 ----- -0.582 0.328 0.162 RESID 58 (K): 1.850 -0.124 ----- 1.106 0.285 -0.205 RESID 59 (L): -4.082 -0.102 ----- -0.074 -0.108 -0.110 RESID 60 (D): -0.853 -0.038 ----- -0.388 1.423 -0.269 RESID 61 (L): -2.162 -0.207 ----- 0.909 0.216 0.087 RESID 62 (V): 1.290 0.027 ----- 0.356 0.593 1.396 RESID 63 (I): 4.784 0.097 ----- 0.060 -0.461 0.717 RESID 64 (K): -0.060 -0.251 ----- 1.024 0.326 0.735 RESID 65 (Y): -0.712 -0.057 ----- 1.152 0.004 0.331 RESID 66 (M): -1.163 -0.431 ----- 1.413 0.259 -0.024 RESID 67 (K): 1.646 -0.275 ----- 1.207 0.951 0.524 RESID 68 (R): -2.317 -0.555 ----- 0.173 -0.372 -0.336 RESID 69 (L): -4.383 -0.071 ----- -0.131 0.892 -0.004 RESID 70 (M): 0.162 -0.062 ----- 1.714 0.402 1.124 RESID 71 (Q): -2.094 0.440 ----- -1.603 -1.634 0.024 RESID 72 (Q): 2.321 0.106 ----- -0.080 0.600 -0.350 RESID 73 (S): -1.179 0.157 ----- -0.460 -0.544 0.253 RESID 74 (V): 3.946 -0.112 ----- 0.284 -0.455 0.099 RESID 75 (E): -2.121 0.044 ----- -0.959 -0.081 0.055 RESID 76 (S): ----- 0.358 ----- -2.910 1.017 -0.662 RESID 77 (V): 1.509 0.314 ----- -1.406 -0.748 0.579 RESID 78 (W): 1.935 0.173 ----- -0.939 -0.050 0.177 RESID 79 (N): 0.484 -0.173 ----- 0.537 0.214 -0.333 RESID 80 (M): -1.411 0.073 ----- -0.839 -0.193 -0.950 RESID 81 (A): 0.682 0.126 ----- -0.251 -0.322 0.025 RESID 82 (F): -1.208 -0.032 ----- 2.159 -0.870 0.454 RESID 83 (D): -1.626 0.323 ----- 0.023 -0.647 -0.186 RESID 84 (F): -0.340 0.087 ----- -0.235 -0.262 0.212 RESID 85 (I): 2.725 -0.215 ----- -0.261 0.407 0.010 RESID 86 (L): 1.579 -0.203 ----- -0.510 -0.131 0.367 RESID 87 (D): -0.672 0.007 ----- 0.623 0.073 0.626 RESID 88 (N): -2.410 -0.235 ----- 1.007 0.679 -0.459 RESID 89 (V): 2.942 -0.441 ----- 1.160 -0.067 0.267 RESID 90 (Q): 0.329 0.287 ----- 0.741 -0.193 0.673 RESID 91 (V): -1.602 -0.017 ----- 0.959 0.117 0.145 RESID 92 (V): 0.244 0.051 ----- -0.195 -0.609 -0.379 RESID 93 (L): 7.177 -0.181 ----- 0.802 0.472 1.407 RESID 94 (Q): 0.132 -0.287 ----- 0.416 -0.165 0.697 RESID 95 (Q): 0.523 -0.088 ----- -0.163 -0.201 0.407 RESID 96 (T): 0.758 -0.134 ----- 0.805 0.382 0.301 RESID 97 (Y): -0.226 0.148 ----- -1.370 0.428 0.002 RESID 98 (G): 5.881 ----- ----- 0.804 ----- -0.013 RESID 99 (S): -0.528 -0.170 ----- -0.061 -1.827 -0.328 RESID 100 (T): -0.934 -0.097 ----- 0.810 -0.685 -0.142 RESID 101 (L): 1.781 -0.056 ----- 0.272 -0.229 0.606 RESID 102 (K): 3.510 0.172 ----- -0.698 -0.232 0.373 RESID 103 (V): -4.396 -0.206 ----- 0.198 0.812 -0.164 DATA CS_STAT_INFO N RMS: 2.672 ppm Count: 86 Average Difference: -0.629 +/- 2.612 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 97 Average Difference: 0.053 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 95 Average Difference: -0.085 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 93 Average Difference: 0.112 +/- 0.753 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 89 Average Difference: -0.170 +/- 0.493 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 9 (A): N 123.345 123.345 125.678 -2.333 RESID 9 (A): HA 4.549 4.549 4.578 -0.029 RESID 9 (A): CA 50.151 50.151 51.109 -0.958 RESID 9 (A): CB 18.185 18.185 19.008 -0.823 RESID 9 (A): H 7.992 7.992 8.241 -0.249 RESID 10 (P): HA 4.299 4.299 4.383 -0.084 RESID 10 (P): CA 62.937 62.937 62.853 0.083 RESID 10 (P): CB 31.902 31.902 31.623 0.279 RESID 11 (N): N 117.877 117.877 122.256 -4.379 RESID 11 (N): HA 4.646 4.646 4.685 -0.039 RESID 11 (N): CA 53.077 53.077 54.069 -0.992 RESID 11 (N): CB 38.590 38.590 38.823 -0.233 RESID 11 (N): H 8.467 8.467 8.798 -0.331 RESID 12 (L): N 122.874 122.874 121.330 1.544 RESID 12 (L): HA 4.290 4.290 4.252 0.038 RESID 12 (L): CA 55.170 55.170 55.789 -0.619 RESID 12 (L): CB 42.131 42.131 42.027 0.104 RESID 12 (L): H 8.196 8.196 7.883 0.313 RESID 13 (A): N 123.854 123.854 120.465 3.389 RESID 13 (A): HA 4.243 4.243 4.509 -0.266 RESID 13 (A): CA 52.672 52.672 51.367 1.306 RESID 13 (A): CB 18.923 18.923 20.157 -1.234 RESID 13 (A): H 8.214 8.214 7.657 0.557 RESID 14 (G): N 107.993 107.993 106.188 1.805 RESID 14 (G): CA 44.989 44.989 44.309 0.680 RESID 14 (G): H 8.246 8.246 8.444 -0.198 RESID 15 (A): N 123.594 123.594 120.814 2.780 RESID 15 (A): HA 4.330 4.330 3.954 0.376 RESID 15 (A): CA 52.147 52.147 52.502 -0.355 RESID 15 (A): CB 18.941 18.941 17.307 1.634 RESID 15 (A): H 8.017 8.017 7.935 0.082 RESID 16 (V): N 119.010 119.010 112.008 7.002 RESID 16 (V): HA 4.036 4.036 3.856 0.180 RESID 16 (V): CA 62.127 62.127 64.142 -2.015 RESID 16 (V): CB 32.727 32.727 32.014 0.713 RESID 16 (V): H 8.060 8.060 8.138 -0.078 RESID 17 (E): N 124.211 124.211 118.475 5.736 RESID 17 (E): HA 4.429 4.429 4.486 -0.057 RESID 17 (E): CA 57.429 57.429 55.431 1.998 RESID 17 (E): CB 29.421 29.421 30.984 -1.563 RESID 17 (E): H 8.436 8.436 7.832 0.604 RESID 18 (F): HA 4.291 4.291 4.282 0.009 RESID 18 (F): CA 60.955 60.955 60.141 0.814 RESID 18 (F): CB 38.464 38.464 39.636 -1.172 RESID 19 (S): N 112.147 112.147 115.027 -2.880 RESID 19 (S): HA 3.659 3.659 3.801 -0.142 RESID 19 (S): CA 61.576 61.576 62.261 -0.685 RESID 19 (S): CB 61.649 61.649 62.573 -0.924 RESID 19 (S): H 8.871 8.871 8.581 0.290 RESID 20 (D): N 120.916 120.916 121.247 -0.331 RESID 20 (D): HA 4.492 4.492 4.414 0.078 RESID 20 (D): CA 56.696 56.696 57.039 -0.343 RESID 20 (D): CB 40.543 40.543 40.364 0.179 RESID 20 (D): H 7.019 7.019 7.729 -0.710 RESID 21 (V): HA 3.224 3.224 3.483 -0.259 RESID 21 (V): CA 66.801 66.801 66.544 0.257 RESID 21 (V): CB 31.741 31.741 31.217 0.524 RESID 22 (K): HA 3.435 3.435 3.799 -0.364 RESID 22 (K): CA 60.282 60.282 59.754 0.528 RESID 22 (K): CB 31.283 31.283 31.588 -0.305 RESID 23 (T): N 116.224 116.224 116.746 -0.522 RESID 23 (T): HA 3.796 3.796 4.172 -0.376 RESID 23 (T): CA 66.591 66.591 65.914 0.677 RESID 23 (T): CB 68.361 68.361 68.426 -0.065 RESID 23 (T): H 7.391 7.391 7.498 -0.107 RESID 24 (L): HA 4.022 4.022 4.239 -0.217 RESID 24 (L): CA 57.911 57.911 58.510 -0.599 RESID 24 (L): CB 42.110 42.110 41.845 0.265 RESID 24 (L): H 7.699 7.699 8.087 -0.388 RESID 25 (L): N 118.389 118.389 118.444 -0.055 RESID 25 (L): HA 4.135 4.135 4.196 -0.061 RESID 25 (L): CA 57.864 57.864 57.753 0.111 RESID 25 (L): CB 42.653 42.653 41.861 0.792 RESID 25 (L): H 8.331 8.331 7.944 0.387 RESID 26 (K): N 118.433 118.433 119.985 -1.552 RESID 26 (K): HA 3.833 3.833 3.899 -0.066 RESID 26 (K): CA 60.095 60.095 59.441 0.654 RESID 26 (K): CB 31.623 31.623 32.333 -0.710 RESID 26 (K): H 8.464 8.464 8.072 0.392 RESID 27 (E): N 120.838 120.838 119.640 1.198 RESID 27 (E): HA 3.945 3.945 4.249 -0.304 RESID 27 (E): CA 59.509 59.509 58.446 1.063 RESID 27 (E): CB 29.199 29.199 29.305 -0.106 RESID 27 (E): H 8.246 8.246 8.682 -0.436 RESID 28 (W): N 122.200 122.200 122.230 -0.030 RESID 28 (W): HA 4.597 4.597 4.487 0.110 RESID 28 (W): CA 59.443 59.443 60.500 -1.057 RESID 28 (W): CB 29.083 29.083 29.547 -0.464 RESID 28 (W): H 8.143 8.143 7.979 0.164 RESID 29 (I): N 114.954 114.954 117.543 -2.589 RESID 29 (I): HA 2.742 2.742 3.198 -0.456 RESID 29 (I): CA 62.759 62.759 62.761 -0.003 RESID 29 (I): CB 37.992 37.992 38.342 -0.350 RESID 29 (I): H 7.999 7.999 7.287 0.712 RESID 30 (T): N 106.869 106.869 113.579 -6.710 RESID 30 (T): HA 4.117 4.117 4.121 -0.004 RESID 30 (T): CA 63.447 63.447 65.132 -1.685 RESID 30 (T): CB 70.045 70.045 69.019 1.026 RESID 30 (T): H 7.622 7.622 7.404 0.218 RESID 31 (T): N 111.890 111.890 117.248 -5.358 RESID 31 (T): HA 4.503 4.503 4.075 0.428 RESID 31 (T): CA 63.231 63.231 65.238 -2.007 RESID 31 (T): CB 70.556 70.556 68.990 1.566 RESID 31 (T): H 7.588 7.588 7.953 -0.365 RESID 32 (I): N 123.663 123.663 119.897 3.766 RESID 32 (I): HA 4.499 4.499 4.283 0.216 RESID 32 (I): CA 59.426 59.426 59.823 -0.397 RESID 32 (I): CB 37.378 37.378 38.088 -0.710 RESID 32 (I): H 7.929 7.929 7.353 0.576 RESID 33 (S): N 119.544 119.544 117.604 1.940 RESID 33 (S): HA 4.523 4.523 4.719 -0.196 RESID 33 (S): CA 59.189 59.189 59.167 0.022 RESID 33 (S): CB 63.838 63.838 65.470 -1.632 RESID 33 (S): H 8.418 8.418 8.609 -0.191 RESID 34 (D): HA 4.821 4.821 4.855 -0.034 RESID 34 (D): CA 51.168 51.168 51.446 -0.278 RESID 34 (D): CB 41.139 41.139 42.198 -1.059 RESID 34 (D): H 7.730 7.730 7.940 -0.210 RESID 35 (P): HA 4.167 4.167 4.721 -0.554 RESID 35 (P): CA 62.085 62.085 62.729 -0.644 RESID 35 (P): CB 31.767 31.767 32.655 -0.888 RESID 36 (M): N 121.309 121.309 119.495 1.814 RESID 36 (M): HA 4.565 4.565 4.720 -0.155 RESID 36 (M): CA 53.867 53.867 53.701 0.166 RESID 36 (M): CB 32.411 32.411 35.066 -2.655 RESID 36 (M): H 9.165 9.165 8.372 0.793 RESID 37 (E): N 125.284 125.284 120.213 5.071 RESID 37 (E): HA 3.744 3.744 3.883 -0.139 RESID 37 (E): CA 60.307 60.307 59.606 0.701 RESID 37 (E): CB 29.448 29.448 28.704 0.744 RESID 37 (E): H 9.034 9.034 8.928 0.106 RESID 38 (E): N 116.000 116.000 117.594 -1.594 RESID 38 (E): HA 4.003 4.003 4.066 -0.063 RESID 38 (E): CA 59.588 59.588 58.958 0.630 RESID 38 (E): CB 29.280 29.280 28.846 0.434 RESID 38 (E): H 9.356 9.356 8.875 0.481 RESID 39 (D): N 118.974 118.974 120.835 -1.861 RESID 39 (D): HA 4.493 4.493 4.561 -0.068 RESID 39 (D): CA 57.231 57.231 56.850 0.381 RESID 39 (D): CB 41.226 41.226 40.613 0.613 RESID 39 (D): H 7.169 7.169 8.132 -0.963 RESID 40 (I): N 120.269 120.269 120.354 -0.085 RESID 40 (I): HA 3.845 3.845 4.029 -0.184 RESID 40 (I): CA 65.345 65.345 64.803 0.542 RESID 40 (I): CB 37.500 37.500 38.077 -0.577 RESID 40 (I): H 7.766 7.766 7.471 0.295 RESID 41 (L): N 118.715 118.715 119.472 -0.757 RESID 41 (L): HA 4.131 4.131 4.051 0.080 RESID 41 (L): CA 57.835 57.835 57.568 0.267 RESID 41 (L): CB 40.819 40.819 41.217 -0.397 RESID 41 (L): H 8.726 8.726 8.188 0.538 RESID 42 (Q): N 119.539 119.539 119.066 0.473 RESID 42 (Q): HA 4.177 4.177 4.121 0.056 RESID 42 (Q): CA 59.241 59.241 58.605 0.636 RESID 42 (Q): CB 28.518 28.518 28.359 0.159 RESID 42 (Q): H 7.768 7.768 7.717 0.051 RESID 43 (V): N 121.194 121.194 116.803 4.391 RESID 43 (V): HA 3.787 3.787 3.724 0.063 RESID 43 (V): CA 66.760 66.760 65.593 1.167 RESID 43 (V): CB 31.423 31.423 30.404 1.019 RESID 43 (V): H 7.712 7.712 7.629 0.083 RESID 44 (V): N 120.876 120.876 120.647 0.229 RESID 44 (V): HA 3.422 3.422 3.825 -0.403 RESID 44 (V): CA 67.910 67.910 66.060 1.850 RESID 44 (V): CB 31.392 31.392 30.805 0.587 RESID 44 (V): H 8.232 8.232 7.578 0.654 RESID 45 (R): N 120.934 120.934 121.273 -0.339 RESID 45 (R): HA 4.148 4.148 4.029 0.119 RESID 45 (R): CA 58.593 58.593 58.544 0.049 RESID 45 (R): CB 29.608 29.608 29.541 0.067 RESID 45 (R): H 8.489 8.489 7.895 0.594 RESID 46 (Y): N 120.548 120.548 120.180 0.368 RESID 46 (Y): HA 4.547 4.547 4.316 0.231 RESID 46 (Y): CA 60.926 60.926 61.547 -0.621 RESID 46 (Y): CB 38.447 38.447 38.125 0.322 RESID 46 (Y): H 7.870 7.870 7.759 0.111 RESID 47 (C): N 115.132 115.132 117.098 -1.966 RESID 47 (C): HA 3.738 3.738 3.842 -0.104 RESID 47 (C): CA 64.313 64.313 63.988 0.325 RESID 47 (C): CB 27.744 27.744 28.096 -0.352 RESID 47 (C): H 8.109 8.109 7.543 0.566 RESID 48 (T): N 114.153 114.153 115.075 -0.922 RESID 48 (T): HA 3.877 3.877 4.009 -0.132 RESID 48 (T): CA 66.755 66.755 66.547 0.208 RESID 48 (T): CB 67.593 67.593 67.832 -0.239 RESID 48 (T): H 8.776 8.776 8.493 0.283 RESID 49 (D): N 126.528 126.528 120.785 5.743 RESID 49 (D): HA 4.425 4.425 4.486 -0.061 RESID 49 (D): CA 57.688 57.688 56.315 1.373 RESID 49 (D): CB 39.249 39.249 40.976 -1.727 RESID 49 (D): H 8.697 8.697 7.644 1.053 RESID 50 (L): HA 3.924 3.924 3.895 0.029 RESID 50 (L): CA 58.157 58.157 57.490 0.667 RESID 50 (L): CB 41.408 41.408 42.019 -0.611 RESID 51 (I): N 118.832 118.832 116.692 2.140 RESID 51 (I): HA 3.417 3.417 3.731 -0.314 RESID 51 (I): CA 66.261 66.261 64.986 1.275 RESID 51 (I): CB 37.691 37.691 37.343 0.348 RESID 51 (I): H 7.639 7.639 7.550 0.089 RESID 52 (E): N 123.247 123.247 118.915 4.332 RESID 52 (E): HA 4.001 4.001 4.185 -0.184 RESID 52 (E): CA 59.592 59.592 58.613 0.979 RESID 52 (E): CB 29.068 29.068 29.464 -0.396 RESID 52 (E): H 8.506 8.506 8.182 0.324 RESID 53 (E): N 116.384 116.384 116.169 0.215 RESID 53 (E): HA 4.294 4.294 4.442 -0.148 RESID 53 (E): CA 55.907 55.907 55.827 0.080 RESID 53 (E): CB 29.710 29.710 29.602 0.108 RESID 53 (E): H 7.716 7.716 7.807 -0.091 RESID 54 (K): N 116.934 116.934 114.468 2.466 RESID 54 (K): HA 3.662 3.662 3.946 -0.284 RESID 54 (K): CA 57.278 57.278 57.945 -0.667 RESID 54 (K): CB 29.785 29.785 30.097 -0.312 RESID 54 (K): H 8.089 8.089 7.448 0.641 RESID 55 (D): N 122.549 122.549 119.252 3.297 RESID 55 (D): HA 5.058 5.058 4.779 0.279 RESID 55 (D): CA 51.306 51.306 53.427 -2.121 RESID 55 (D): CB 38.856 38.856 40.524 -1.668 RESID 55 (D): H 8.497 8.497 8.090 0.407 RESID 56 (L): N 119.627 119.627 116.551 3.076 RESID 56 (L): HA 3.901 3.901 4.315 -0.414 RESID 56 (L): CA 56.528 56.528 55.300 1.228 RESID 56 (L): CB 40.034 40.034 40.459 -0.425 RESID 56 (L): H 7.578 7.578 7.991 -0.413 RESID 57 (E): N 121.433 121.433 121.469 -0.036 RESID 57 (E): HA 4.041 4.041 3.857 0.184 RESID 57 (E): CA 59.321 59.321 59.995 -0.674 RESID 57 (E): CB 29.229 29.229 28.907 0.322 RESID 57 (E): H 8.614 8.614 8.453 0.161 RESID 58 (K): N 119.832 119.832 118.575 1.257 RESID 58 (K): HA 3.760 3.760 3.901 -0.141 RESID 58 (K): CA 59.273 59.273 57.940 1.333 RESID 58 (K): CB 32.370 32.370 32.029 0.341 RESID 58 (K): H 7.527 7.527 7.725 -0.198 RESID 59 (L): N 117.844 117.844 122.314 -4.470 RESID 59 (L): HA 3.912 3.912 3.886 0.026 RESID 59 (L): CA 57.865 57.865 58.029 -0.164 RESID 59 (L): CB 41.382 41.382 41.764 -0.382 RESID 59 (L): H 7.570 7.570 7.670 -0.099 RESID 60 (D): N 117.630 117.630 117.975 -0.345 RESID 60 (D): HA 4.273 4.273 4.313 -0.040 RESID 60 (D): CA 57.695 57.695 57.483 0.212 RESID 60 (D): CB 42.074 42.074 40.887 1.187 RESID 60 (D): H 7.849 7.849 8.021 -0.172 RESID 61 (L): N 116.500 116.500 118.628 -2.128 RESID 61 (L): HA 3.924 3.924 4.079 -0.155 RESID 61 (L): CA 57.886 57.886 57.008 0.878 RESID 61 (L): CB 41.825 41.825 41.761 0.064 RESID 61 (L): H 7.484 7.484 7.080 0.404 RESID 62 (V): N 120.681 120.681 119.094 1.587 RESID 62 (V): HA 3.963 3.963 3.920 0.043 RESID 62 (V): CA 66.843 66.843 66.551 0.292 RESID 62 (V): CB 31.954 31.954 31.074 0.880 RESID 62 (V): H 8.682 8.682 7.650 1.032 RESID 63 (I): N 122.448 122.448 118.537 3.911 RESID 63 (I): HA 3.995 3.995 3.794 0.201 RESID 63 (I): CA 63.777 63.777 64.381 -0.604 RESID 63 (I): CB 35.707 35.707 36.370 -0.663 RESID 63 (I): H 8.824 8.824 8.093 0.731 RESID 64 (K): N 118.898 118.898 118.741 0.157 RESID 64 (K): HA 3.889 3.889 4.143 -0.254 RESID 64 (K): CA 60.416 60.416 58.688 1.728 RESID 64 (K): CB 32.563 32.563 31.887 0.676 RESID 64 (K): H 8.368 8.368 7.847 0.521 RESID 65 (Y): N 121.217 121.217 121.540 -0.323 RESID 65 (Y): HA 4.330 4.330 4.382 -0.052 RESID 65 (Y): CA 61.779 61.779 60.934 0.845 RESID 65 (Y): CB 38.898 38.898 38.935 -0.037 RESID 65 (Y): H 8.200 8.200 7.787 0.413 RESID 66 (M): N 116.741 116.741 118.870 -2.129 RESID 66 (M): HA 3.682 3.682 4.029 -0.347 RESID 66 (M): CA 60.444 60.444 59.104 1.340 RESID 66 (M): CB 33.627 33.627 33.140 0.487 RESID 66 (M): H 8.681 8.681 8.781 -0.100 RESID 67 (K): N 119.826 119.826 118.284 1.542 RESID 67 (K): HA 2.637 2.637 3.058 -0.421 RESID 67 (K): CA 59.949 59.949 58.911 1.038 RESID 67 (K): CB 32.596 32.596 31.837 0.759 RESID 67 (K): H 8.563 8.563 8.325 0.238 RESID 68 (R): N 116.343 116.343 118.699 -2.356 RESID 68 (R): HA 3.859 3.859 4.114 -0.255 RESID 68 (R): CA 58.254 58.254 58.240 0.014 RESID 68 (R): CB 29.605 29.605 29.808 -0.203 RESID 68 (R): H 7.117 7.117 7.550 -0.433 RESID 69 (L): N 116.573 116.573 121.556 -4.983 RESID 69 (L): HA 3.847 3.847 4.149 -0.302 RESID 69 (L): CA 56.861 56.861 56.772 0.089 RESID 69 (L): CB 42.950 42.950 42.081 0.869 RESID 69 (L): H 7.360 7.360 7.443 -0.083 RESID 70 (M): N 115.874 115.874 115.984 -0.110 RESID 70 (M): HA 3.823 3.823 3.890 -0.067 RESID 70 (M): CA 59.195 59.195 58.326 0.869 RESID 70 (M): CB 32.315 32.315 32.135 0.180 RESID 70 (M): H 8.769 8.769 7.710 1.059 RESID 71 (Q): N 114.286 114.286 117.069 -2.783 RESID 71 (Q): HA 4.416 4.416 4.023 0.393 RESID 71 (Q): CA 56.527 56.527 58.516 -1.988 RESID 71 (Q): CB 27.446 27.446 28.692 -1.246 RESID 71 (Q): H 7.522 7.522 7.612 -0.090 RESID 72 (Q): N 117.645 117.645 116.239 1.406 RESID 72 (Q): HA 4.198 4.198 4.072 0.126 RESID 72 (Q): CA 56.549 56.549 56.937 -0.388 RESID 72 (Q): CB 28.824 28.824 28.532 0.292 RESID 72 (Q): H 7.279 7.279 7.633 -0.354 RESID 73 (S): N 113.600 113.600 114.672 -1.072 RESID 73 (S): HA 4.504 4.504 4.402 0.102 RESID 73 (S): CA 57.600 57.600 57.674 -0.074 RESID 73 (S): CB 63.542 63.542 64.365 -0.824 RESID 73 (S): H 7.588 7.588 7.131 0.457 RESID 74 (V): N 121.652 121.652 118.265 3.387 RESID 74 (V): HA 4.136 4.136 4.194 -0.058 RESID 74 (V): CA 62.985 62.985 62.662 0.323 RESID 74 (V): CB 31.797 31.797 32.274 -0.477 RESID 74 (V): H 8.300 8.300 8.259 0.041 RESID 75 (E): N 120.481 120.481 122.398 -1.917 RESID 75 (E): HA 4.415 4.415 4.354 0.061 RESID 75 (E): CA 56.061 56.061 57.149 -1.088 RESID 75 (E): CB 29.153 29.153 29.234 -0.081 RESID 75 (E): H 8.486 8.486 8.413 0.073 RESID 76 (S): HA 4.498 4.498 4.168 0.330 RESID 76 (S): CA 59.426 59.426 62.205 -2.779 RESID 76 (S): CB 64.071 64.071 63.185 0.886 RESID 76 (S): H 8.142 8.142 8.753 -0.611 RESID 77 (V): N 122.712 122.712 121.133 1.579 RESID 77 (V): HA 4.036 4.036 3.707 0.329 RESID 77 (V): CA 64.600 64.600 65.847 -1.247 RESID 77 (V): CB 30.843 30.843 31.718 -0.875 RESID 77 (V): H 8.750 8.750 8.115 0.635 RESID 78 (W): N 121.247 121.247 118.970 2.277 RESID 78 (W): HA 4.507 4.507 4.339 0.168 RESID 78 (W): CA 59.753 59.753 60.558 -0.805 RESID 78 (W): CB 29.332 29.332 29.353 -0.021 RESID 78 (W): H 7.837 7.837 7.416 0.421 RESID 79 (N): N 119.032 119.032 118.082 0.950 RESID 79 (N): HA 4.382 4.382 4.467 -0.085 RESID 79 (N): CA 57.406 57.406 57.072 0.334 RESID 79 (N): CB 38.813 38.813 38.485 0.328 RESID 79 (N): H 7.856 7.856 8.116 -0.260 RESID 80 (M): N 117.280 117.280 118.251 -0.971 RESID 80 (M): HA 4.383 4.383 4.293 0.090 RESID 80 (M): CA 58.111 58.111 58.987 -0.876 RESID 80 (M): CB 32.350 32.350 32.446 -0.096 RESID 80 (M): H 7.765 7.765 8.735 -0.970 RESID 81 (A): N 123.582 123.582 122.669 0.913 RESID 81 (A): HA 4.220 4.220 4.158 0.062 RESID 81 (A): CA 54.997 54.997 55.058 -0.061 RESID 81 (A): CB 17.615 17.615 17.973 -0.358 RESID 81 (A): H 8.019 8.019 7.720 0.299 RESID 82 (F): N 117.853 117.853 120.387 -2.534 RESID 82 (F): HA 4.201 4.201 4.300 -0.099 RESID 82 (F): CA 62.679 62.679 60.284 2.395 RESID 82 (F): CB 38.078 38.078 38.920 -0.842 RESID 82 (F): H 8.455 8.455 8.295 0.160 RESID 83 (D): N 118.244 118.244 119.501 -1.257 RESID 83 (D): HA 4.250 4.250 3.971 0.279 RESID 83 (D): CA 57.602 57.602 57.747 -0.145 RESID 83 (D): CB 40.117 40.117 40.746 -0.629 RESID 83 (D): H 7.615 7.615 7.915 -0.300 RESID 84 (F): N 120.090 120.090 119.869 0.221 RESID 84 (F): HA 4.319 4.319 4.241 0.078 RESID 84 (F): CA 61.110 61.110 61.512 -0.402 RESID 84 (F): CB 39.225 39.225 39.613 -0.388 RESID 84 (F): H 7.849 7.849 7.431 0.418 RESID 85 (I): N 122.915 122.915 119.977 2.938 RESID 85 (I): HA 3.372 3.372 3.698 -0.326 RESID 85 (I): CA 65.864 65.864 66.103 -0.239 RESID 85 (I): CB 38.422 38.422 38.090 0.332 RESID 85 (I): H 8.687 8.687 8.628 0.059 RESID 86 (L): N 119.481 119.481 117.057 2.424 RESID 86 (L): HA 3.715 3.715 3.960 -0.245 RESID 86 (L): CA 57.875 57.875 58.576 -0.701 RESID 86 (L): CB 40.602 40.602 40.538 0.064 RESID 86 (L): H 8.682 8.682 8.269 0.413 RESID 87 (D): N 118.290 118.290 119.061 -0.771 RESID 87 (D): HA 4.255 4.255 4.152 0.103 RESID 87 (D): CA 57.604 57.604 57.200 0.404 RESID 87 (D): CB 40.580 40.580 40.389 0.191 RESID 87 (D): H 8.301 8.301 7.813 0.488 RESID 88 (N): N 115.606 115.606 117.717 -2.111 RESID 88 (N): HA 4.139 4.139 4.387 -0.248 RESID 88 (N): CA 57.067 57.067 56.118 0.949 RESID 88 (N): CB 39.734 39.734 38.995 0.739 RESID 88 (N): H 7.421 7.421 7.558 -0.137 RESID 89 (V): N 120.092 120.092 118.461 1.631 RESID 89 (V): HA 3.421 3.421 3.775 -0.354 RESID 89 (V): CA 66.777 66.777 65.614 1.163 RESID 89 (V): CB 31.592 31.592 31.215 0.377 RESID 89 (V): H 8.367 8.367 7.592 0.775 RESID 90 (Q): N 118.315 118.315 118.091 0.224 RESID 90 (Q): HA 4.427 4.427 4.176 0.251 RESID 90 (Q): CA 58.918 58.918 57.992 0.926 RESID 90 (Q): CB 28.471 28.471 28.160 0.311 RESID 90 (Q): H 8.780 8.780 8.499 0.281 RESID 91 (V): N 118.757 118.757 120.160 -1.403 RESID 91 (V): HA 3.720 3.720 3.749 -0.029 RESID 91 (V): CA 66.303 66.303 65.799 0.504 RESID 91 (V): CB 31.641 31.641 31.720 -0.079 RESID 91 (V): H 7.640 7.640 7.183 0.457 RESID 92 (V): N 120.289 120.289 120.506 -0.217 RESID 92 (V): HA 3.728 3.728 3.715 0.013 RESID 92 (V): CA 66.270 66.270 66.386 -0.117 RESID 92 (V): CB 31.354 31.354 31.541 -0.187 RESID 92 (V): H 7.382 7.382 8.324 -0.942 RESID 93 (L): N 123.817 123.817 115.553 8.264 RESID 93 (L): HA 4.038 4.038 4.262 -0.224 RESID 93 (L): CA 58.777 58.777 57.849 0.928 RESID 93 (L): CB 41.790 41.790 40.997 0.793 RESID 93 (L): H 8.813 8.813 7.379 1.434 RESID 94 (Q): N 119.660 119.660 119.581 0.079 RESID 94 (Q): HA 3.990 3.990 4.276 -0.286 RESID 94 (Q): CA 58.977 58.977 58.567 0.410 RESID 94 (Q): CB 28.270 28.270 28.432 -0.162 RESID 94 (Q): H 8.469 8.469 7.771 0.698 RESID 95 (Q): N 117.593 117.593 116.890 0.703 RESID 95 (Q): HA 4.068 4.068 4.157 -0.089 RESID 95 (Q): CA 57.991 57.991 58.163 -0.171 RESID 95 (Q): CB 28.548 28.548 28.732 -0.184 RESID 95 (Q): H 8.088 8.088 7.621 0.467 RESID 96 (T): N 113.065 113.065 112.367 0.698 RESID 96 (T): HA 4.003 4.003 4.144 -0.141 RESID 96 (T): CA 64.857 64.857 64.017 0.840 RESID 96 (T): CB 69.618 69.618 69.397 0.221 RESID 96 (T): H 7.970 7.970 7.629 0.341 RESID 97 (Y): N 118.178 118.178 119.614 -1.436 RESID 97 (Y): HA 4.717 4.717 4.537 0.180 RESID 97 (Y): CA 58.312 58.312 60.116 -1.804 RESID 97 (Y): CB 40.223 40.223 39.383 0.840 RESID 97 (Y): H 8.438 8.438 8.404 0.034 RESID 98 (G): N 109.735 109.735 104.309 5.426 RESID 98 (G): CA 45.908 45.908 44.955 0.953 RESID 98 (G): H 8.014 8.014 7.777 0.237 RESID 99 (S): N 114.137 114.137 115.267 -1.130 RESID 99 (S): HA 4.642 4.642 4.815 -0.173 RESID 99 (S): CA 57.226 57.226 56.933 0.293 RESID 99 (S): CB 64.294 64.294 64.010 0.284 RESID 99 (S): H 7.666 7.666 8.041 -0.375 RESID 100 (T): N 110.514 110.514 112.114 -1.600 RESID 100 (T): HA 4.424 4.424 4.604 -0.180 RESID 100 (T): CA 60.964 60.964 60.532 0.431 RESID 100 (T): CB 70.303 70.303 70.674 -0.371 RESID 100 (T): H 7.899 7.899 8.030 -0.131 RESID 101 (L): N 124.047 124.047 121.123 2.924 RESID 101 (L): HA 4.313 4.313 4.586 -0.273 RESID 101 (L): CA 54.930 54.930 54.260 0.670 RESID 101 (L): CB 42.501 42.501 43.502 -1.000 RESID 101 (L): H 8.847 8.847 8.268 0.579 RESID 102 (K): N 124.883 124.883 121.532 3.351 RESID 102 (K): HA 4.415 4.415 4.374 0.041 RESID 102 (K): CA 55.588 55.588 56.261 -0.673 RESID 102 (K): CB 32.596 32.596 32.879 -0.283 RESID 102 (K): H 8.578 8.578 8.405 0.173 RESID 103 (V): N 122.753 122.753 127.319 -4.566 RESID 103 (V): HA 4.237 4.237 4.432 -0.195 RESID 103 (V): CA 61.956 61.956 61.354 0.602 RESID 103 (V): CB 32.747 32.747 31.889 0.858 RESID 103 (V): H 8.348 8.348 8.564 -0.216 N HA C CA CB H RESID 10 (P): ----- -0.084 ----- 0.083 0.279 ----- RESID 11 (N): -4.379 -0.039 ----- -0.992 -0.233 -0.331 RESID 12 (L): 1.544 0.038 ----- -0.619 0.104 0.313 RESID 13 (A): 3.389 -0.266 ----- 1.306 -1.234 0.557 RESID 14 (G): 1.805 ----- ----- 0.680 ----- -0.198 RESID 15 (A): 2.780 0.376 ----- -0.355 1.634 0.082 RESID 16 (V): 7.002 0.180 ----- -2.015 0.713 -0.078 RESID 17 (E): 5.736 -0.057 ----- 1.998 -1.563 0.604 RESID 18 (F): ----- 0.009 ----- 0.814 -1.172 ----- RESID 19 (S): -2.880 -0.142 ----- -0.685 -0.924 0.290 RESID 20 (D): -0.331 0.078 ----- -0.343 0.179 -0.710 RESID 21 (V): ----- -0.259 ----- 0.257 0.524 ----- RESID 22 (K): ----- -0.364 ----- 0.528 -0.305 ----- RESID 23 (T): -0.522 -0.376 ----- 0.677 -0.065 -0.107 RESID 24 (L): ----- -0.217 ----- -0.599 0.265 -0.388 RESID 25 (L): -0.055 -0.061 ----- 0.111 0.792 0.387 RESID 26 (K): -1.552 -0.066 ----- 0.654 -0.710 0.392 RESID 27 (E): 1.198 -0.304 ----- 1.063 -0.106 -0.436 RESID 28 (W): -0.030 0.110 ----- -1.057 -0.464 0.164 RESID 29 (I): -2.589 -0.456 ----- -0.003 -0.350 0.712 RESID 30 (T): -6.710 -0.004 ----- -1.685 1.026 0.218 RESID 31 (T): -5.358 0.428 ----- -2.007 1.566 -0.365 RESID 32 (I): 3.766 0.216 ----- -0.397 -0.710 0.576 RESID 33 (S): 1.940 -0.196 ----- 0.022 -1.632 -0.191 RESID 34 (D): ----- -0.034 ----- -0.278 -1.059 -0.210 RESID 35 (P): ----- -0.554 ----- -0.644 -0.888 ----- RESID 36 (M): 1.814 -0.155 ----- 0.166 -2.655 0.793 RESID 37 (E): 5.071 -0.139 ----- 0.701 0.744 0.106 RESID 38 (E): -1.594 -0.063 ----- 0.630 0.434 0.481 RESID 39 (D): -1.861 -0.068 ----- 0.381 0.613 -0.963 RESID 40 (I): -0.085 -0.184 ----- 0.542 -0.577 0.295 RESID 41 (L): -0.757 0.080 ----- 0.267 -0.397 0.538 RESID 42 (Q): 0.473 0.056 ----- 0.636 0.159 0.051 RESID 43 (V): 4.391 0.063 ----- 1.167 1.019 0.083 RESID 44 (V): 0.229 -0.403 ----- 1.850 0.587 0.654 RESID 45 (R): -0.339 0.119 ----- 0.049 0.067 0.594 RESID 46 (Y): 0.368 0.231 ----- -0.621 0.322 0.111 RESID 47 (C): -1.966 -0.104 ----- 0.325 -0.352 0.566 RESID 48 (T): -0.922 -0.132 ----- 0.208 -0.239 0.283 RESID 49 (D): 5.743 -0.061 ----- 1.373 -1.727 1.053 RESID 50 (L): ----- 0.029 ----- 0.667 -0.611 ----- RESID 51 (I): 2.140 -0.314 ----- 1.275 0.348 0.089 RESID 52 (E): 4.332 -0.184 ----- 0.979 -0.396 0.324 RESID 53 (E): 0.215 -0.148 ----- 0.080 0.108 -0.091 RESID 54 (K): 2.466 -0.284 ----- -0.667 -0.312 0.641 RESID 55 (D): 3.297 0.279 ----- -2.121 -1.668 0.407 RESID 56 (L): 3.076 -0.414 ----- 1.228 -0.425 -0.413 RESID 57 (E): -0.036 0.184 ----- -0.674 0.322 0.161 RESID 58 (K): 1.257 -0.141 ----- 1.333 0.341 -0.198 RESID 59 (L): -4.470 0.026 ----- -0.164 -0.382 -0.099 RESID 60 (D): -0.345 -0.040 ----- 0.212 1.187 -0.172 RESID 61 (L): -2.128 -0.155 ----- 0.878 0.064 0.404 RESID 62 (V): 1.587 0.043 ----- 0.292 0.880 1.032 RESID 63 (I): 3.911 0.201 ----- -0.604 -0.663 0.731 RESID 64 (K): 0.157 -0.254 ----- 1.728 0.676 0.521 RESID 65 (Y): -0.323 -0.052 ----- 0.845 -0.037 0.413 RESID 66 (M): -2.129 -0.347 ----- 1.340 0.487 -0.100 RESID 67 (K): 1.542 -0.421 ----- 1.038 0.759 0.238 RESID 68 (R): -2.356 -0.255 ----- 0.014 -0.203 -0.433 RESID 69 (L): -4.983 -0.302 ----- 0.089 0.869 -0.083 RESID 70 (M): -0.110 -0.067 ----- 0.869 0.180 1.059 RESID 71 (Q): -2.783 0.393 ----- -1.988 -1.246 -0.090 RESID 72 (Q): 1.406 0.126 ----- -0.388 0.292 -0.354 RESID 73 (S): -1.072 0.102 ----- -0.074 -0.824 0.457 RESID 74 (V): 3.387 -0.058 ----- 0.323 -0.477 0.041 RESID 75 (E): -1.917 0.061 ----- -1.088 -0.081 0.073 RESID 76 (S): ----- 0.330 ----- -2.779 0.886 -0.611 RESID 77 (V): 1.579 0.329 ----- -1.247 -0.875 0.635 RESID 78 (W): 2.277 0.168 ----- -0.805 -0.021 0.421 RESID 79 (N): 0.950 -0.085 ----- 0.334 0.328 -0.260 RESID 80 (M): -0.971 0.090 ----- -0.876 -0.096 -0.970 RESID 81 (A): 0.913 0.062 ----- -0.061 -0.358 0.299 RESID 82 (F): -2.534 -0.099 ----- 2.395 -0.842 0.160 RESID 83 (D): -1.257 0.279 ----- -0.145 -0.629 -0.300 RESID 84 (F): 0.221 0.078 ----- -0.402 -0.388 0.418 RESID 85 (I): 2.938 -0.326 ----- -0.239 0.332 0.059 RESID 86 (L): 2.424 -0.245 ----- -0.701 0.064 0.413 RESID 87 (D): -0.771 0.103 ----- 0.404 0.191 0.488 RESID 88 (N): -2.111 -0.248 ----- 0.949 0.739 -0.137 RESID 89 (V): 1.631 -0.354 ----- 1.163 0.377 0.775 RESID 90 (Q): 0.224 0.251 ----- 0.926 0.311 0.281 RESID 91 (V): -1.403 -0.029 ----- 0.504 -0.079 0.457 RESID 92 (V): -0.217 0.013 ----- -0.117 -0.187 -0.942 RESID 93 (L): 8.264 -0.224 ----- 0.928 0.793 1.434 RESID 94 (Q): 0.079 -0.286 ----- 0.410 -0.162 0.698 RESID 95 (Q): 0.703 -0.089 ----- -0.171 -0.184 0.467 RESID 96 (T): 0.698 -0.141 ----- 0.840 0.221 0.341 RESID 97 (Y): -1.436 0.180 ----- -1.804 0.840 0.034 RESID 98 (G): 5.426 ----- ----- 0.953 ----- 0.237 RESID 99 (S): -1.130 -0.173 ----- 0.293 0.284 -0.375 RESID 100 (T): -1.600 -0.180 ----- 0.431 -0.371 -0.131 RESID 101 (L): 2.924 -0.273 ----- 0.670 -1.000 0.579 RESID 102 (K): 3.351 0.041 ----- -0.673 -0.283 0.173 RESID 103 (V): -4.566 -0.195 ----- 0.602 0.858 -0.216 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 86 Average Difference: -0.415 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 97 Average Difference: 0.056 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 95 Average Difference: -0.110 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 93 Average Difference: 0.078 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 89 Average Difference: -0.165 +/- 0.457 ppm